7-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 726008
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)[C@@H](C1CCCCC1)O)CC2
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C20H24N4O3/c25-17(13-5-2-1-3-6-13)20(27)24-10-8-15-16(12-24)22-18(23-19(15)26)14-7-4-9-21-11-14/h4,7,9,11,13,17,25H,1-3,5-6,8,10,12H2,(H,22,23,26)/t17-/m1/s1
• InChIKey: KBCWEVRQWTWRRA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6473807
• LogD (pH = 7.4): 0.63855743
• Log P: 0.6492308
• 摩尔折射率: 101.0421 cm^3
• 极化性: 38.40397 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.61
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3