5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrazine-2-carboxamide

• ChemBase编号: 839406
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(ncc(nc1)C)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C13H17N5O/c1-10-8-17-12(9-16-10)13(19)15-4-3-6-18-7-5-14-11(18)2/h5,7-9H,3-4,6H2,1-2H3,(H,15,19)
• InChIKey: AJTHDOQLDRLIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8742075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7934917
• LogD (pH = 7.4): -1.0255847
• Log P: -0.7806108
• 摩尔折射率: 71.1854 cm^3
• 极化性: 26.861221 Å^3
• 极化表面积: 72.7 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: 0.7
• LOG S: -3.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5