N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 425097
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: C(=O)(c1ncc(nc1)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C12H15N5O/c1-8-4-14-10(6-13-8)12(18)17(3)7-11-15-5-9(2)16-11/h4-6H,7H2,1-3H3,(H,15,16)
• InChIKey: IDCPBZVKPHVATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4646405
• LogD (pH = 7.4): -0.8555502
• Log P: -0.8363464
• 摩尔折射率: 66.3214 cm^3
• 极化性: 25.027231 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3