7-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 415744
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(n3nccc3)ccc1Cl)CC2
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)n1cccn1
• InChI: InChI=1S/C18H16ClN5O2/c1-11-21-16-10-23(8-5-13(16)17(25)22-11)18(26)14-9-12(3-4-15(14)19)24-7-2-6-20-24/h2-4,6-7,9H,5,8,10H2,1H3,(H,21,22,25)
• InChIKey: GYJYNCZNDFTUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-chloro-5-(pyrazol-1-yl)benzoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.972159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0475868
• LogD (pH = 7.4): 1.0376204
• Log P: 1.0477749
• 摩尔折射率: 99.173 cm^3
• 极化性: 37.120625 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2