methyl[(4-methyl-1H-imidazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 643927
• 分子式: C12H17N3S
• 平均质量: 235.34848
• 单一同位素质量: 235.11431856
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1sccc1C
• InChI: InChI=1S/C12H17N3S/c1-9-4-5-16-12(9)7-15(3)6-11-10(2)13-8-14-11/h4-5,8H,6-7H2,1-3H3,(H,13,14)
• InChIKey: VTZHMTZEGDPGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4251807
• LogD (pH = 7.4): 1.371081
• Log P: 1.9983197
• 摩尔折射率: 68.5682 cm^3
• 极化性: 25.95494 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.72
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4