1-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 840997
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)C2c3c(N(C(=O)C2)C)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CC(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C21H24N4O2/c1-13(2)8-19-22-10-14-11-25(12-17(14)23-19)21(27)16-9-20(26)24(3)18-7-5-4-6-15(16)18/h4-7,10,13,16H,8-9,11-12H2,1-3H3
• InChIKey: UQHDEDFTWLYGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-3,4-dihydroquinolin-2-one
• 别名: 4-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.42
• LOG S: -3.07
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.9451799
• LogD (pH = 7.4): 1.9452467
• Log P: 1.9452475
• 摩尔折射率: 102.8675 cm^3
• 极化性: 39.252888 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.77917
• 质子受体: 4
• 质子供体: 0