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

• ChemBase编号: 692445
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)N(C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-19(2)16-17-13-9-20(8-7-12(13)14(22)18-16)15(23)10-3-5-11(21)6-4-10/h10-11,21H,3-9H2,1-2H3,(H,17,18,22)/t10-,11+
• InChIKey: SKPPAKYCBXGCKR-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54296726
• LogD (pH = 7.4): -0.5162365
• Log P: -0.50627244
• 摩尔折射率: 87.0758 cm^3
• 极化性: 32.727913 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -0.06
• LOG S: -2.79
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2