7-fluoro-2-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]quinoline

• ChemBase编号: 529718
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C21H21FN4O/c1-12(2)6-20-23-9-14-10-26(11-19(14)25-20)21(27)17-7-13(3)24-18-8-15(22)4-5-16(17)18/h4-5,7-9,12H,6,10-11H2,1-3H3
• InChIKey: OMUNYLZNHVQOMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3240001
• LogD (pH = 7.4): 3.325148
• Log P: 3.3251626
• 摩尔折射率: 101.3692 cm^3
• 极化性: 39.231888 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.7
• LOG S: -3.31
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3