3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase编号: 731610
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(=O)c2c(nc1)nccc2)C[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1Cn1cnc2c(c1=O)cccn2
• InChI: InChI=1S/C14H17N3O2/c18-12-6-2-1-4-10(12)8-17-9-16-13-11(14(17)19)5-3-7-15-13/h3,5,7,9-10,12,18H,1-2,4,6,8H2/t10-,12-/m1/s1
• InChIKey: CTNHQLUDXBUAGX-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-one
• 别名: 3-{[cis-2-hydroxycyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.909497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0943211
• LogD (pH = 7.4): 1.0943244
• Log P: 1.0943245
• 摩尔折射率: 73.2684 cm^3
• 极化性: 26.89335 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.61
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2