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

• ChemBase编号: 432887
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(c2n(ccn2)CCNc2c(cncc2)C)c(nc[nH]1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C15H18N6/c1-11-9-16-4-3-13(11)17-5-7-21-8-6-18-15(21)14-12(2)19-10-20-14/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: CMHHRQCHYFOWQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.190764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94708765
• LogD (pH = 7.4): -0.33972704
• Log P: 0.60637134
• 摩尔折射率: 93.602 cm^3
• 极化性: 31.182732 Å^3
• 极化表面积: 71.42 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: 1.85
• LOG S: -2.84
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5