N-[3-(2-fluorophenyl)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 617835
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCCc1c(F)cccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCCCc1ccccc1F
• InChI: InChI=1S/C21H20FN3O/c1-15-24-14-18(20(25-15)17-9-3-2-4-10-17)21(26)23-13-7-11-16-8-5-6-12-19(16)22/h2-6,8-10,12,14H,7,11,13H2,1H3,(H,23,26)
• InChIKey: SJZUVEBLHZCACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-fluorophenyl)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-fluorophenyl)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[3-(2-fluorophenyl)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.032649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.179235
• LogD (pH = 7.4): 4.179398
• Log P: 4.1794
• 摩尔折射率: 100.271 cm^3
• 极化性: 38.86202 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.41
• LOG S: -4.66
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6