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

• ChemBase编号: 849150
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(C(CC)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4/c1-4-6-7-18-20-12-17(21-18)14-22(15(3)5-2)13-16-8-10-19-11-9-16/h8-12,15H,4-7,13-14H2,1-3H3,(H,20,21)
• InChIKey: VFDFHKRNALVDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2902993
• LogD (pH = 7.4): 2.8939042
• Log P: 3.3930883
• 摩尔折射率: 91.45 cm^3
• 极化性: 35.718285 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: 3.3
• LOG S: -1.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9