2-(2-chlorophenoxy)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 597546
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)COc1c(Cl)cccc1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)COc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-14-22-17-12-25(19(26)13-27-18-7-3-2-6-16(18)21)11-8-15(17)20(23-14)24-9-4-5-10-24/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: OCVGQJVYFQDMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(2-chlorophenoxy)acetyl]-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.0712264
• LogD (pH = 7.4): 3.244236
• Log P: 3.2469587
• 摩尔折射率: 105.998 cm^3
• 极化性: 39.94108 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.522926
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4