2-(pyridin-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 835252
• 分子式: C19H15F3N4O
• 平均质量: 372.3438096
• 单一同位素质量: 372.11979578
• SMILES: C(c1c(C(NC(=O)c2cnc(nc2)c2ccncc2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H15F3N4O/c1-12(15-4-2-3-5-16(15)19(20,21)22)26-18(27)14-10-24-17(25-11-14)13-6-8-23-9-7-13/h2-12H,1H3,(H,26,27)
• InChIKey: YLQMKGTWTDZWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-pyridin-4-yl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1902618
• LogD (pH = 7.4): 3.1921887
• Log P: 3.192214
• 摩尔折射率: 104.9567 cm^3
• 极化性: 35.05392 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5