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1-[2-(pyridin-3-yl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

ChemBase ID: 340986
Molecular Formular: C20H25N5O2
Molecular Mass: 367.4448
Monoisotopic Mass: 367.20082507
SMILES and InChIs

SMILES:
c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@@H]1CC[C@H](CC1)O
Canonical SMILES:
O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
InChI:
InChI=1S/C20H25N5O2/c1-13(26)25-10-8-17-18(12-25)23-19(14-3-2-9-21-11-14)24-20(17)22-15-4-6-16(27)7-5-15/h2-3,9,11,15-16,27H,4-8,10,12H2,1H3,(H,22,23,24)/t15-,16-
InChIKey:
JVJXFKQSWRFFQT-WKILWMFISA-N

Cite this record

CBID:340986 http://www.chembase.cn/molecule-340986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(pyridin-3-yl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
IUPAC Traditional name
1-[2-(pyridin-3-yl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
Synonyms
trans-4-{[7-acetyl-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclohexanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13954877 external link Add to cart
Data Source Data ID Price
ChemBridge
13954877 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.256512  H Acceptors
H Donor LogD (pH = 5.5) 1.1132847 
LogD (pH = 7.4) 1.1361877  Log P 1.136487 
Molar Refractivity 114.7688 cm3 Polarizability 39.68086 Å3
Polar Surface Area 91.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.25  LOG S -3.4 
Polar Surface Area 91.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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