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

• ChemBase编号: 397188
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1c[nH]c(n1)CCCC)Cc1cccnc1
• InChI: InChI=1S/C17H26N4/c1-3-5-8-17-19-12-16(20-17)14-21(10-4-2)13-15-7-6-9-18-11-15/h6-7,9,11-12H,3-5,8,10,13-14H2,1-2H3,(H,19,20)
• InChIKey: VVRAPJJOTBXIHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2108412
• LogD (pH = 7.4): 2.6821804
• Log P: 2.9765134
• 摩尔折射率: 87.0312 cm^3
• 极化性: 33.87311 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.53
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9