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

• ChemBase编号: 817290
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1Cc3c(C1)cnc(n3)CC)c(n2C)C
• InChI: InChI=1S/C20H22N4O2/c1-5-18-21-9-13-10-24(11-16(13)22-18)20(25)19-12(2)23(3)17-7-6-14(26-4)8-15(17)19/h6-9H,5,10-11H2,1-4H3
• InChIKey: XTRRPVKBRLVOLL-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}-5-methoxy-1,2-dimethyl-1H-indole
• IUPAC传统名: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methoxy-1,2-dimethylindole
• 别名: 2-ethyl-6-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4102254
• LogD (pH = 7.4): 2.4103036
• Log P: 2.4103048
• 摩尔折射率: 101.0865 cm^3
• 极化性: 38.766773 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.78
• LOG S: -2.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3