N-[(3-fluoro-4-methylphenyl)methyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 454680
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: c1(C(=O)NCc2cc(c(cc2)C)F)cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C14H14FN3O/c1-9-3-4-11(5-13(9)15)6-18-14(19)12-7-16-10(2)17-8-12/h3-5,7-8H,6H2,1-2H3,(H,18,19)
• InChIKey: TXJILODZHIHUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-(3-fluoro-4-methylbenzyl)-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.182354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9405819
• LogD (pH = 7.4): 1.9405999
• Log P: 1.9406008
• 摩尔折射率: 71.192 cm^3
• 极化性: 26.02608 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.57
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3