N-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}pyridin-3-amine

• ChemBase编号: 536406
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(c2n(ccn2)CCCNc2cnccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCCNc1cccnc1
• InChI: InChI=1S/C15H18N6/c1-12-14(20-11-19-12)15-18-7-9-21(15)8-3-6-17-13-4-2-5-16-10-13/h2,4-5,7,9-11,17H,3,6,8H2,1H3,(H,19,20)
• InChIKey: ODVOTHDNFKQKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}pyridin-3-amine
• IUPAC传统名: N-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}pyridin-3-amine
• 别名: N-[3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)propyl]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 12.19203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7279204
• LogD (pH = 7.4): 0.13234216
• Log P: 0.1529097
• 摩尔折射率: 93.4262 cm^3
• 极化性: 31.264284 Å^3
• 极化表面积: 71.42 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: 0.27
• LOG S: -2.8
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6