N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 790433
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(ncc(C(=O)NCC(c2ccc(cc2)F)N(C)C)cn1)c1cnccc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)CNC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C20H20FN5O/c1-26(2)18(14-5-7-17(21)8-6-14)13-25-20(27)16-11-23-19(24-12-16)15-4-3-9-22-10-15/h3-12,18H,13H2,1-2H3,(H,25,27)
• InChIKey: IEFRMYJKZZHVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.073542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29790178
• LogD (pH = 7.4): 1.4732983
• Log P: 2.1119442
• 摩尔折射率: 112.4699 cm^3
• 极化性: 38.89393 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6