[(2-methyl-1H-imidazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 449087
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1c(c[nH]c1C)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1[nH]cc(n1)CN(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C17H20N4S/c1-13-3-4-17(22-13)12-21(10-15-5-7-18-8-6-15)11-16-9-19-14(2)20-16/h3-9H,10-12H2,1-2H3,(H,19,20)
• InChIKey: DGSSMGOWVSAVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1H-imidazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-methyl-1H-imidazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(2-methyl-1H-imidazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.442292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9839448
• LogD (pH = 7.4): 2.598513
• Log P: 2.7907252
• 摩尔折射率: 90.4885 cm^3
• 极化性: 34.650604 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: 2.39
• LOG S: -1.21
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6