1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylhexan-1-one

• ChemBase ID: 691306
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCCC(C)C)CC2)N(C)C
• Canonical SMILES: CC(CCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)6-5-7-19(27)26-13-10-17-18(14-26)23-20(24-21(17)25(3)4)16-8-11-22-12-9-16/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3
• InChIKey: JLWKCQNIDJGAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylhexan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylhexan-1-one
• Synonyms: N,N-dimethyl-7-(5-methylhexanoyl)-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.618973
• LogD (pH = 7.4): 3.6463883
• Log P: 3.6467483
• Molar Refractivity: 119.2984 cm^3
• Polarizability: 41.628277 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -4.47
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6