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

• ChemBase编号: 691150
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H22N4O/c1-20(2,3)19-21-9-13-10-24(12-16(13)22-19)18(25)15-11-23(4)17-8-6-5-7-14(15)17/h5-9,11H,10,12H2,1-4H3
• InChIKey: WUQCAARRMSCFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methylindole
• 别名: 2-tert-butyl-6-[(1-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5764036
• LogD (pH = 7.4): 3.5764391
• Log P: 3.5764396
• 摩尔折射率: 98.5491 cm^3
• 极化性: 38.181957 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.11
• LOG S: -2.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2