2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 865703
• 分子式: C22H17FN4O
• 平均质量: 372.3949832
• 单一同位素质量: 372.1386394
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C22H17FN4O/c1-27(2)22(28)18-11-20(26-19-9-4-3-8-17(18)19)15-12-24-21(25-13-15)14-6-5-7-16(23)10-14/h3-13H,1-2H3
• InChIKey: VNSBHGLHBVLSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9921134
• LogD (pH = 7.4): 3.992162
• Log P: 3.9921627
• 摩尔折射率: 115.9071 cm^3
• 极化性: 42.589886 Å^3
• 极化表面积: 58.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 58.98 Å^2