N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 703196
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2ncc[nH]2)cccn1
• Canonical SMILES: CN(c1ncccc1CNCc1ncc[nH]1)C1CCCCC1
• InChI: InChI=1S/C17H25N5/c1-22(15-7-3-2-4-8-15)17-14(6-5-9-21-17)12-18-13-16-19-10-11-20-16/h5-6,9-11,15,18H,2-4,7-8,12-13H2,1H3,(H,19,20)
• InChIKey: PANFRPVXAOHEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 12.623377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1890117
• LogD (pH = 7.4): 2.3860033
• Log P: 2.4948637
• 摩尔折射率: 89.7998 cm^3
• 极化性: 34.348324 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.75
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6