N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethylpyrimidine-5-carboxamide

• ChemBase编号: 521517
• 分子式: C16H17ClFN3O
• 平均质量: 321.7770832
• 单一同位素质量: 321.10441808
• SMILES: c1(CN(C(=O)c2cnc(nc2)CC)CC)c(F)cccc1Cl
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C16H17ClFN3O/c1-3-15-19-8-11(9-20-15)16(22)21(4-2)10-12-13(17)6-5-7-14(12)18/h5-9H,3-4,10H2,1-2H3
• InChIKey: OMVHFTFCIHOKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2393107
• LogD (pH = 7.4): 3.2393227
• Log P: 3.239323
• 摩尔折射率: 85.2278 cm^3
• 极化性: 31.68431 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.15
• LOG S: -4.24
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5