2-(2-methylpropyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 757521
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)Nc2cc3c(NC(=O)C3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc2c(c1)CC(=O)N2)C
• InChI: InChI=1S/C19H21N5O2/c1-11(2)5-17-20-8-13-9-24(10-16(13)22-17)19(26)21-14-3-4-15-12(6-14)7-18(25)23-15/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,21,26)(H,23,25)
• InChIKey: RGKPMABITQSTQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9528055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2731051
• LogD (pH = 7.4): 2.273171
• Log P: 2.2731729
• 摩尔折射率: 100.6282 cm^3
• 极化性: 36.70766 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.03
• LOG S: -3.05
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3