-
(2S)-2-[(4-cyclopentylpyrimidin-2-yl)amino]-2-phenylethan-1-ol
-
ChemBase ID:
340628
-
Molecular Formular:
C17H21N3O
-
Molecular Mass:
283.36814
-
Monoisotopic Mass:
283.16846231
-
SMILES and InChIs
SMILES:
c1(nc(C2CCCC2)ccn1)N[C@@H](c1ccccc1)CO
Canonical SMILES:
OC[C@H](c1ccccc1)Nc1nccc(n1)C1CCCC1
InChI:
InChI=1S/C17H21N3O/c21-12-16(14-6-2-1-3-7-14)20-17-18-11-10-15(19-17)13-8-4-5-9-13/h1-3,6-7,10-11,13,16,21H,4-5,8-9,12H2,(H,18,19,20)/t16-/m1/s1
InChIKey:
XRGAQTHJXHUEAQ-MRXNPFEDSA-N
-
Cite this record
CBID:340628 http://www.chembase.cn/molecule-340628.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-2-[(4-cyclopentylpyrimidin-2-yl)amino]-2-phenylethan-1-ol
|
|
|
IUPAC Traditional name
|
(2S)-2-[(4-cyclopentylpyrimidin-2-yl)amino]-2-phenylethanol
|
|
|
Synonyms
|
(2S)-2-[(4-cyclopentylpyrimidin-2-yl)amino]-2-phenylethanol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.452445
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.0844226
|
LogD (pH = 7.4)
|
3.0955966
|
Log P
|
3.0957415
|
Molar Refractivity
|
84.6299 cm3
|
Polarizability
|
31.97261 Å3
|
Polar Surface Area
|
58.04 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
3.29
|
LOG S
|
-4.08
|
Polar Surface Area
|
58.04 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent