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

• ChemBase编号: 424864
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: c12c(=O)[nH]c(nc1CNCC2)COc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C14H14ClN3O2/c15-9-1-3-10(4-2-9)20-8-13-17-12-7-16-6-5-11(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19)
• InChIKey: ZAEPJBQUPQSXME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.826572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6146111
• LogD (pH = 7.4): 0.089212954
• Log P: 0.4978251
• 摩尔折射率: 76.537 cm^3
• 极化性: 29.388826 Å^3
• 极化表面积: 62.72 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.51
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3