2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 459647
• 分子式: C23H19FN4O
• 平均质量: 386.4215632
• 单一同位素质量: 386.15428947
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1cc(F)ccc1)c(ccc2)C
• Canonical SMILES: Fc1cccc(c1)c1ncc(cn1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H19FN4O/c1-14-6-4-9-18-19(23(29)28(2)3)11-20(27-21(14)18)16-12-25-22(26-13-16)15-7-5-8-17(24)10-15/h4-13H,1-3H3
• InChIKey: ANVYEONSKDGXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N,8-trimethylquinoline-4-carboxamide
• 别名: 2-[2-(3-fluorophenyl)-5-pyrimidinyl]-N,N,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.491921
• LogD (pH = 7.4): 4.491969
• Log P: 4.4919696
• 摩尔折射率: 120.9483 cm^3
• 极化性: 44.355385 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.89
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3