7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 406411
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12-21-16-11-23(10-7-15(16)17(24)22-12)18(25)19(8-2-9-19)13-3-5-14(20)6-4-13/h3-6H,2,7-11H2,1H3,(H,21,22,24)
• InChIKey: TYJHTRQVQPSGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0218887
• LogD (pH = 7.4): 2.0162184
• Log P: 2.021965
• 摩尔折射率: 96.737 cm^3
• 极化性: 36.867886 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2