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

• ChemBase编号: 417190
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)NCc2c(N(C3CCCCC3)C)nccc2)c(nc[nH]1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]cnc1C)C1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-13-16(22-12-21-13)18(24)20-11-14-7-6-10-19-17(14)23(2)15-8-4-3-5-9-15/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: KCUXUDRWRCSKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-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): 1.1558784
• LogD (pH = 7.4): 1.9624536
• Log P: 1.9890361
• 摩尔折射率: 95.6689 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.34
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5