7-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3-dimethyl-1H-indole

• ChemBase编号: 383036
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1Cc2c(nc(nc2)CC)C1)C)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H20N4O/c1-4-17-20-8-13-9-23(10-16(13)22-17)19(24)15-7-5-6-14-11(2)12(3)21-18(14)15/h5-8,21H,4,9-10H2,1-3H3
• InChIKey: NPIBBCVBWBBBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8705294
• LogD (pH = 7.4): 2.8706079
• Log P: 2.8706088
• 摩尔折射率: 94.7678 cm^3
• 极化性: 36.257538 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.93
• LOG S: -2.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2