N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 783996
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C14H17N5O/c1-3-4-13-12(8-15-9-19-13)14(20)18-7-11-6-16-10(2)5-17-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,20)
• InChIKey: DEVZYXLUOVYITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.00773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09753472
• LogD (pH = 7.4): -0.09750453
• Log P: -0.09750318
• 摩尔折射率: 74.8849 cm^3
• 极化性: 28.245398 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.54
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5