N-[(2-chloro-4-fluorophenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 482640
• 分子式: C17H12ClFN4O
• 平均质量: 342.7547832
• 单一同位素质量: 342.06836692
• SMILES: c1(C(=O)NCc2c(cc(cc2)F)Cl)cnc(nc1)c1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H12ClFN4O/c18-15-7-14(19)2-1-12(15)8-23-17(24)13-9-21-16(22-10-13)11-3-5-20-6-4-11/h1-7,9-10H,8H2,(H,23,24)
• InChIKey: UFQNPFYKAQOEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2-chloro-4-fluorobenzyl)-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.057333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6126013
• LogD (pH = 7.4): 2.614529
• Log P: 2.6145544
• 摩尔折射率: 99.5854 cm^3
• 极化性: 33.75611 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4