N-ethyl-6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 859545
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCCc2nc[nH]c2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCCc1nc[nH]c1)Cc1nccn1C
• InChI: InChI=1S/C18H23N7O/c1-3-25(12-17-21-8-9-24(17)2)18(26)14-4-5-16(22-10-14)20-7-6-15-11-19-13-23-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: SKJUDTRPLAOKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.448661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2194983
• LogD (pH = 7.4): 0.21341372
• Log P: 0.30494276
• 摩尔折射率: 101.5645 cm^3
• 极化性: 37.128075 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.15
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8