2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 565188
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C17H24N6O/c1-3-15-20-12(2)14(21-15)11-22-6-8-23(9-7-22)16-10-13(17(18)24)4-5-19-16/h4-5,10H,3,6-9,11H2,1-2H3,(H2,18,24)(H,20,21)
• InChIKey: VVWDRPXCFVOVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.758149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4835197
• LogD (pH = 7.4): 0.43519175
• Log P: 0.6368096
• 摩尔折射率: 94.8757 cm^3
• 极化性: 35.193268 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.91
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5