N-[2-(2-methylphenyl)ethyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 482696
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)NCCc2c(C)cccc2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C17H21N3O/c1-3-6-16-15(11-18-12-20-16)17(21)19-10-9-14-8-5-4-7-13(14)2/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,19,21)
• InChIKey: MVWLPEBXGYFKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylphenyl)ethyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-methylphenyl)ethyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[2-(2-methylphenyl)ethyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9270656
• LogD (pH = 7.4): 2.9270813
• Log P: 2.9270823
• 摩尔折射率: 84.9256 cm^3
• 极化性: 31.862844 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: 2.85
• LOG S: -3.7
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6