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

• ChemBase编号: 731481
• 分子式: C18H14ClFN4O
• 平均质量: 356.7813632
• 单一同位素质量: 356.08401699
• SMILES: c1(ncc(C(=O)NCc2c(cc(cc2)F)Cl)cn1)Nc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H14ClFN4O/c19-16-8-14(20)7-6-12(16)9-21-17(25)13-10-22-18(23-11-13)24-15-4-2-1-3-5-15/h1-8,10-11H,9H2,(H,21,25)(H,22,23,24)
• InChIKey: NWMHPBATSKGWAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.740751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.713978
• LogD (pH = 7.4): 3.7139814
• Log P: 3.7139833
• 摩尔折射率: 94.7634 cm^3
• 极化性: 35.114952 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5