N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 649618
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)Nc2cc(C(=O)NC)ccc2OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1Cc2c(C1)cnc(n2)CC(C)C)C(=O)NC
• InChI: InChI=1S/C20H25N5O3/c1-12(2)7-18-22-9-14-10-25(11-16(14)23-18)20(27)24-15-8-13(19(26)21-3)5-6-17(15)28-4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,21,26)(H,24,27)
• InChIKey: LGLLUOBREBKVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-isobutyl-N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.654031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9223036
• LogD (pH = 7.4): 1.9223474
• Log P: 1.9223716
• 摩尔折射率: 107.5396 cm^3
• 极化性: 39.76757 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.49
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5