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

• ChemBase编号: 647043
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: n1c(c[nH]c1C)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: Cc1[nH]cc(n1)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C16H18N4S/c1-13-18-8-16(19-13)11-20(10-15-4-6-21-12-15)9-14-3-2-5-17-7-14/h2-8,12H,9-11H2,1H3,(H,18,19)
• InChIKey: UUKYJZZBFXXRNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5319023
• LogD (pH = 7.4): 1.8813106
• Log P: 2.012425
• 摩尔折射率: 85.6481 cm^3
• 极化性: 32.886543 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: 1.89
• LOG S: -0.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6