6-fluoro-N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide

• ChemBase编号: 865066
• 分子式: C22H19FN6O
• 平均质量: 402.4242632
• 单一同位素质量: 402.16043748
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)NCc1cnccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnc(nc1)NCc1cccnc1)C(=O)N(C)C
• InChI: InChI=1S/C22H19FN6O/c1-29(2)21(30)18-9-20(28-19-6-5-16(23)8-17(18)19)15-12-26-22(27-13-15)25-11-14-4-3-7-24-10-14/h3-10,12-13H,11H2,1-2H3,(H,25,26,27)
• InChIKey: WMVMSEYNCIANGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• 别名: 6-fluoro-N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.359626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2665908
• LogD (pH = 7.4): 2.3385062
• Log P: 2.339525
• 摩尔折射率: 113.0915 cm^3
• 极化性: 43.947025 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.16
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5