2-amino-7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 789225
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C20H24N4O3/c1-27-14-6-4-13(5-7-14)20(9-2-3-10-20)18(26)24-11-8-15-16(12-24)22-19(21)23-17(15)25/h4-7H,2-3,8-12H2,1H3,(H3,21,22,23,25)
• InChIKey: MSWSDECXHITQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.414175
• LogD (pH = 7.4): 1.4202996
• Log P: 1.428439
• 摩尔折射率: 101.7952 cm^3
• 极化性: 38.656223 Å^3
• 极化表面积: 97.02 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: 2.52
• LOG S: -4.04
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 3