6-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 442349
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1(c3ccc(cc3)OC)CCCC1)C2)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H25N3O3/c1-14-22-18-13-24(12-17(18)19(25)23(14)2)20(26)21(10-4-5-11-21)15-6-8-16(27-3)9-7-15/h6-9H,4-5,10-13H2,1-3H3
• InChIKey: QLXHSSNZIRHBOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6398298
• LogD (pH = 7.4): 1.6398326
• Log P: 1.6398327
• 摩尔折射率: 103.1381 cm^3
• 极化性: 39.348537 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.8
• LOG S: -4.27
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3