N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 636625
• 分子式: C17H19ClFN3O
• 平均质量: 335.8036632
• 单一同位素质量: 335.12006814
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C17H19ClFN3O/c1-3-6-16-12(9-20-11-21-16)17(23)22(4-2)10-13-14(18)7-5-8-15(13)19/h5,7-9,11H,3-4,6,10H2,1-2H3
• InChIKey: ZLRZRSQLDPYFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-propylpyrimidine-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4522142
• LogD (pH = 7.4): 3.45223
• Log P: 3.4522302
• 摩尔折射率: 89.7959 cm^3
• 极化性: 33.514095 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6