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

• ChemBase编号: 446449
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C20H23ClN4O2/c1-24(2)19-22-16-12-25(11-8-15(16)17(26)23-19)18(27)20(9-3-10-20)13-4-6-14(21)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,22,23,26)
• InChIKey: LUDQNVUYINQMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2539434
• LogD (pH = 7.4): 2.2752948
• Log P: 2.2851717
• 摩尔折射率: 105.6051 cm^3
• 极化性: 39.85214 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.37
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3