N-[(2-chloro-6-fluorophenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 326286
• 分子式: C18H14ClFN4O
• 平均质量: 356.7813632
• 单一同位素质量: 356.08401699
• SMILES: c1(CNC(=O)c2cnc(nc2)Nc2ccccc2)c(F)cccc1Cl
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H14ClFN4O/c19-15-7-4-8-16(20)14(15)11-21-17(25)12-9-22-18(23-10-12)24-13-5-2-1-3-6-13/h1-10H,11H2,(H,21,25)(H,22,23,24)
• InChIKey: OMVGSIIDBWWQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2-chloro-6-fluorobenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 12.721022
• 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: 35.114845 Å^3

Provided by Chembridge

• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.24