N-ethyl-7-fluoro-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 639848
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cncnc1)cc(cc2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)F)c1cncnc1)Cc1ccncc1
• InChI: InChI=1S/C22H18FN5O/c1-2-28(13-15-5-7-24-8-6-15)22(29)19-10-20(16-11-25-14-26-12-16)27-21-9-17(23)3-4-18(19)21/h3-12,14H,2,13H2,1H3
• InChIKey: BBIIXFCNGBRUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-fluoro-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7-fluoro-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-7-fluoro-N-(pyridin-4-ylmethyl)-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.42
• 极化表面积: 71.87 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4351509
• LogD (pH = 7.4): 2.543149
• Log P: 2.5447688
• 摩尔折射率: 107.7003 cm^3
• 极化性: 42.817783 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5