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

• ChemBase ID: 744110
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H22N4O3/c24-13-6-4-12(5-7-13)19(26)23-10-8-14-16(11-23)21-17(22-18(14)25)15-3-1-2-9-20-15/h1-3,9,12-13,24H,4-8,10-11H2,(H,21,22,25)/t12-,13+
• InChIKey: KACVYOCZJKEJKK-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-7-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(pyridin-2-yl)-7-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(cis-4-hydroxycyclohexyl)carbonyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2519987
• LogD (pH = 7.4): 0.23373841
• Log P: 0.2528733
• Molar Refractivity: 96.3493 cm^3
• Polarizability: 36.572502 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.4
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2