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

• ChemBase编号: 406464
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C21H25N3O3/c1-14-22-18-13-24(12-9-17(18)19(25)23-14)20(26)21(10-3-4-11-21)15-5-7-16(27-2)8-6-15/h5-8H,3-4,9-13H2,1-2H3,(H,22,23,25)
• InChIKey: JJYVQGZJEJFLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(4-methoxyphenyl)cyclopentyl]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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7047384
• LogD (pH = 7.4): 1.6990712
• Log P: 1.7048178
• 摩尔折射率: 102.9964 cm^3
• 极化性: 39.348537 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.74
• LOG S: -4.22
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3