4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-8-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 831305
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)c(OC)ccc3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N4O3/c1-21(2,3)20-22-9-12-10-25(11-15(12)23-20)19(27)14-8-17(26)24-18-13(14)6-5-7-16(18)28-4/h5-7,9,14H,8,10-11H2,1-4H3,(H,24,26)
• InChIKey: MGCFEZWDLDTBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-8-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-8-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-8-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3068528
• LogD (pH = 7.4): 2.306882
• Log P: 2.3068888
• 摩尔折射率: 106.1407 cm^3
• 极化性: 39.94544 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.209496

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.58
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3