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

• ChemBase编号: 767238
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4S/c1-2-3-6-19-21-11-18(22-19)14-23(13-17-7-9-24-15-17)12-16-5-4-8-20-10-16/h4-5,7-11,15H,2-3,6,12-14H2,1H3,(H,21,22)
• InChIKey: BUXMNSNJHKDWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.196762
• LogD (pH = 7.4): 3.4966307
• Log P: 3.6020982
• 摩尔折射率: 99.477 cm^3
• 极化性: 38.414856 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: 3.48
• LOG S: -2.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9