[3-(1H-imidazol-1-yl)propyl][(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 514738
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1nc[nH]c1CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C17H22N6/c1-15-17(21-13-20-15)12-23(11-16-4-2-5-18-10-16)8-3-7-22-9-6-19-14-22/h2,4-6,9-10,13-14H,3,7-8,11-12H2,1H3,(H,20,21)
• InChIKey: RUGSDQDYMWZHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl][(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(5-methyl-3H-imidazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.055414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3722076
• LogD (pH = 7.4): -0.1897964
• Log P: 0.3212312
• 摩尔折射率: 91.2861 cm^3
• 极化性: 34.66002 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: 0.38
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8