(butan-2-yl)(1H-imidazol-4-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 531922
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: n1c(CN(Cc2cnccc2)C(CC)C)c[nH]c1
• Canonical SMILES: CCC(N(Cc1c[nH]cn1)Cc1cccnc1)C
• InChI: InChI=1S/C14H20N4/c1-3-12(2)18(10-14-8-16-11-17-14)9-13-5-4-6-15-7-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,16,17)
• InChIKey: LNFKCNVWNMWXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(1H-imidazol-4-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(pyridin-3-ylmethyl)sec-butylamine
• 别名: N-(1H-imidazol-4-ylmethyl)-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 12.908349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20727922
• LogD (pH = 7.4): 1.2957704
• Log P: 1.6803505
• 摩尔折射率: 73.1804 cm^3
• 极化性: 28.417688 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: 0.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6