8-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 584137
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1c(C(=O)N(Cc2cnc(nc2)NC)C)ccc2c1c(F)ccc2
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H16FN5O/c1-19-17-20-8-11(9-21-17)10-23(2)16(24)14-7-6-12-4-3-5-13(18)15(12)22-14/h3-9H,10H2,1-2H3,(H,19,20,21)
• InChIKey: HHZCEFCRYUEJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9083128
• LogD (pH = 7.4): 1.9099511
• Log P: 1.9099721
• 摩尔折射率: 90.1122 cm^3
• 极化性: 33.910957 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4