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

• ChemBase编号: 514800
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H20N4O/c1-4-17-20-8-13-9-23(10-16(13)21-17)19(24)18-12(3)14-7-11(2)5-6-15(14)22-18/h5-8,22H,4,9-10H2,1-3H3
• InChIKey: SONPTFIPIVUAKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.731476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.089439
• LogD (pH = 7.4): 3.089517
• Log P: 3.0895183
• 摩尔折射率: 94.5368 cm^3
• 极化性: 36.26216 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: 0.56
• LOG S: -2.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2