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

• ChemBase编号: 658225
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C19H20N4O2/c1-4-17-20-8-12-9-23(10-16(12)21-17)19(24)18-11(2)14-7-13(25-3)5-6-15(14)22-18/h5-8,22H,4,9-10H2,1-3H3
• InChIKey: BACHHHMRJWGFKL-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}-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methoxy-3-methyl-1H-indole
• 别名: 2-ethyl-6-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.776378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.393548
• LogD (pH = 7.4): 2.3936262
• Log P: 2.3936272
• 摩尔折射率: 95.9588 cm^3
• 极化性: 37.007378 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3