N-[2-(3,5-difluorophenyl)ethyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 728727
• 分子式: C14H13F2N3O
• 平均质量: 277.2693264
• 单一同位素质量: 277.10266849
• SMILES: c1(C(=O)NCCc2cc(cc(c2)F)F)cnc(nc1)C
• Canonical SMILES: Fc1cc(CCNC(=O)c2cnc(nc2)C)cc(c1)F
• InChI: InChI=1S/C14H13F2N3O/c1-9-18-7-11(8-19-9)14(20)17-3-2-10-4-12(15)6-13(16)5-10/h4-8H,2-3H2,1H3,(H,17,20)
• InChIKey: WCYSCXOURDJMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.217659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8620453
• LogD (pH = 7.4): 1.8620633
• Log P: 1.8620641
• 摩尔折射率: 71.1222 cm^3
• 极化性: 25.850164 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.32
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4