6-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 830081
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1n(c3c(c1)cc(cc3)OC)C)C2)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H20N4O3/c1-11-20-15-10-23(9-14(15)18(24)21(11)2)19(25)17-8-12-7-13(26-4)5-6-16(12)22(17)3/h5-8H,9-10H2,1-4H3
• InChIKey: UMMDFGMIWNNZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(5-methoxy-1-methylindole-2-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(5-methoxy-1-methyl-1H-indol-2-yl)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): 0.37769216
• LogD (pH = 7.4): 0.37769446
• Log P: 0.3776945
• 摩尔折射率: 98.4721 cm^3
• 极化性: 37.61928 Å^3
• 极化表面积: 67.14 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.35
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 2