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

• ChemBase编号: 469401
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C19H26N6/c1-3-19-22-16(2)18(23-19)14-25(13-17-5-7-20-8-6-17)11-4-10-24-12-9-21-15-24/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: GKJSOOTZVIEFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.4631815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.995008
• LogD (pH = 7.4): 0.49874362
• Log P: 1.1448318
• 摩尔折射率: 100.3537 cm^3
• 极化性: 38.266956 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -0.51
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9