methyl[(2-methyl-1H-imidazol-4-yl)methyl][(2-phenyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 562568
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: n1c(scc1CN(Cc1nc([nH]c1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4S/c1-12-17-8-14(18-12)9-20(2)10-15-11-21-16(19-15)13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,17,18)
• InChIKey: JVWWHPVANVXSCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2327808
• LogD (pH = 7.4): 2.383025
• Log P: 2.4902172
• 摩尔折射率: 95.8744 cm^3
• 极化性: 33.60145 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5