N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 477910
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)NCc2c(N3CCCCCCC3)nccc2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H25N5O/c1-14-16(22-13-21-14)18(24)20-12-15-8-7-9-19-17(15)23-10-5-3-2-4-6-11-23/h7-9,13H,2-6,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ZMLQQPUNTKFYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0961462
• LogD (pH = 7.4): 1.9026893
• Log P: 1.929269
• 摩尔折射率: 95.9987 cm^3
• 极化性: 35.585793 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.1
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4