6-(3,5-dichloro-4-methylbenzoyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 722732
• 分子式: C16H15Cl2N3O2
• 平均质量: 352.2152
• 单一同位素质量: 351.0541321
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C16H15Cl2N3O2/c1-8-12(17)4-10(5-13(8)18)15(22)21-6-11-14(7-21)19-9(2)20(3)16(11)23/h4-5H,6-7H2,1-3H3
• InChIKey: KWIDGVPQGLMBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dichloro-4-methylbenzoyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(3,5-dichloro-4-methylbenzoyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-(3,5-dichloro-4-methylbenzoyl)-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): 2.014437
• LogD (pH = 7.4): 2.0144372
• Log P: 2.0144372
• 摩尔折射率: 90.799 cm^3
• 极化性: 33.729965 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1