2-(2-ethylpyrimidin-5-yl)-7-fluoro-N-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 448868
• 分子式: C23H20FN5O
• 平均质量: 401.4362032
• 单一同位素质量: 401.16518851
• SMILES: c1(C(=O)N(Cc2ncccc2)C)c2c(nc(c1)c1cnc(nc1)CC)cc(cc2)F
• Canonical SMILES: CCc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C23H20FN5O/c1-3-22-26-12-15(13-27-22)20-11-19(18-8-7-16(24)10-21(18)28-20)23(30)29(2)14-17-6-4-5-9-25-17/h4-13H,3,14H2,1-2H3
• InChIKey: WMDQRHYJALEBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4311187
• LogD (pH = 7.4): 3.4487476
• Log P: 3.4489775
• 摩尔折射率: 111.6808 cm^3
• 极化性: 44.582626 Å^3
• 极化表面积: 71.87 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: 0
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5