3,5,7-trimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-indole

• ChemBase编号: 388376
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C22H26N4O/c1-12(2)6-19-23-9-16-10-26(11-18(16)24-19)22(27)21-15(5)17-8-13(3)7-14(4)20(17)25-21/h7-9,12,25H,6,10-11H2,1-5H3
• InChIKey: JZCWTJLYDCZFDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.317428
• LogD (pH = 7.4): 4.3174944
• Log P: 4.3174953
• 摩尔折射率: 108.7276 cm^3
• 极化性: 41.71683 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3