2-{[(4-chlorophenyl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 509689
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N(Cc1ccc(Cl)cc1)C
• Canonical SMILES: CN(c1nc2CNCCc2c(=O)[nH]1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O/c1-20(9-10-2-4-11(16)5-3-10)15-18-13-8-17-7-6-12(13)14(21)19-15/h2-5,17H,6-9H2,1H3,(H,18,19,21)
• InChIKey: SGWYJSQJEZKBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chlorophenyl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(4-chlorophenyl)methyl](methyl)amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[(4-chlorobenzyl)(methyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.877492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1459405
• LogD (pH = 7.4): 0.56296796
• Log P: 1.0511131
• 摩尔折射率: 84.0556 cm^3
• 极化性: 31.672964 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3