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

• ChemBase编号: 394412
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)C2)C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12-21-16-11-23(10-15(16)17(24)22(12)2)18(25)19(8-3-9-19)13-4-6-14(20)7-5-13/h4-7H,3,8-11H2,1-2H3
• InChIKey: HNLVVEFCCFKKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[1-(4-chlorophenyl)cyclobutyl]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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9569784
• LogD (pH = 7.4): 1.95698
• Log P: 1.95698
• 摩尔折射率: 96.8787 cm^3
• 极化性: 36.867886 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 2.91
• LOG S: -4.29
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2