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

• ChemBase编号: 833160
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)cc(cc3)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CC(=O)Nc2c1ccc(c2)F)C
• InChI: InChI=1S/C20H21FN4O2/c1-11(2)5-18-22-8-12-9-25(10-17(12)23-18)20(27)15-7-19(26)24-16-6-13(21)3-4-14(15)16/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3,(H,24,26)
• InChIKey: QAQXNDCNVJKXMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.253497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2514703
• LogD (pH = 7.4): 2.2515366
• Log P: 2.251538
• 摩尔折射率: 99.968 cm^3
• 极化性: 37.11424 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3