6-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 390206
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2)C)C
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H17FN4O2/c1-10-6-14(13-5-4-12(20)7-16(13)21-10)19(26)24-8-15-17(9-24)22-11(2)23(3)18(15)25/h4-7H,8-9H2,1-3H3
• InChIKey: QYBOZAPNBHMANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7235581
• LogD (pH = 7.4): 0.72463953
• Log P: 0.7246533
• 摩尔折射率: 94.8774 cm^3
• 极化性: 36.181717 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.79
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 1