N-butyl-N-[(4-fluorophenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 596511
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCC)c(nc(nc1)C)C
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-4-5-10-22(12-15-6-8-16(19)9-7-15)18(23)17-11-20-14(3)21-13(17)2/h6-9,11H,4-5,10,12H2,1-3H3
• InChIKey: MTRDTLKZAACULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-butyl-N-(4-fluorobenzyl)-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1400883
• LogD (pH = 7.4): 3.1403377
• Log P: 3.1403408
• 摩尔折射率: 89.5126 cm^3
• 极化性: 33.364113 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: 2.59
• LOG S: -3.71
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6