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

• ChemBase编号: 744110
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-7-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-2-yl)-7-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(cis-4-hydroxycyclohexyl)carbonyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2519987
• LogD (pH = 7.4): 0.23373841
• Log P: 0.2528733
• 摩尔折射率: 96.3493 cm^3
• 极化性: 36.572502 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2