3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 634460
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C18H20N4O2/c1-3-15-19-7-11-8-22(9-13(11)21-15)18(24)16-10(2)20-12-5-4-6-14(23)17(12)16/h7,20H,3-6,8-9H2,1-2H3
• InChIKey: FPUOAKUWHJOKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.88201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1548681
• LogD (pH = 7.4): 1.1549335
• Log P: 1.1549467
• 摩尔折射率: 91.6991 cm^3
• 极化性: 33.710968 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -1.08
• LOG S: -1.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2