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

• ChemBase编号: 834303
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1n(C)c2c(c1C)cccc2C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H26N4O/c1-13-8-7-9-16-14(2)19(25(6)18(13)16)20(27)26-11-15-10-23-21(22(3,4)5)24-17(15)12-26/h7-10H,11-12H2,1-6H3
• InChIKey: QRGHVMBGOFEWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3,7-trimethyl-1H-indole
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3,7-trimethylindole
• 别名: 2-tert-butyl-6-[(1,3,7-trimethyl-1H-indol-2-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): 4.451645
• LogD (pH = 7.4): 4.4516807
• Log P: 4.4516807
• 摩尔折射率: 108.509 cm^3
• 极化性: 41.713867 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: 1.66
• LOG S: -3.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2