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

• ChemBase编号: 792808
• 分子式: C15H16ClFN4O
• 平均质量: 322.7651432
• 单一同位素质量: 322.09966705
• SMILES: c1(CN(C(=O)c2cnc(nc2)NC)CC)c(F)cccc1Cl
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C15H16ClFN4O/c1-3-21(9-11-12(16)5-4-6-13(11)17)14(22)10-7-19-15(18-2)20-8-10/h4-8H,3,9H2,1-2H3,(H,18,19,20)
• InChIKey: ZTXYKJRHBFTJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.37

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.814853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3272262
• LogD (pH = 7.4): 2.3273184
• Log P: 2.3273196
• 摩尔折射率: 86.1163 cm^3
• 极化性: 31.089672 Å^3
• 极化表面积: 58.12 Å^2