2-[(2,6-dichlorophenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 660208
• 分子式: C14H13Cl2N3O
• 平均质量: 310.17852
• 单一同位素质量: 309.04356741
• SMILES: c12c(=O)[nH]c(nc1CNCC2)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cc1nc2CNCCc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C14H13Cl2N3O/c15-10-2-1-3-11(16)9(10)6-13-18-12-7-17-5-4-8(12)14(20)19-13/h1-3,17H,4-7H2,(H,18,19,20)
• InChIKey: BIRPWVCAIHTQHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.810139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6925592
• LogD (pH = 7.4): 1.0102639
• Log P: 1.4161338
• 摩尔折射率: 80.1016 cm^3
• 极化性: 30.60275 Å^3
• 极化表面积: 53.49 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: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.21
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2