methyl[3-(4-methyl-1,3-thiazol-5-yl)propyl][(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 633912
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: n1c([nH]cc1C)CN(CCCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CCCc1scnc1C
• InChI: InChI=1S/C13H20N4S/c1-10-7-14-13(16-10)8-17(3)6-4-5-12-11(2)15-9-18-12/h7,9H,4-6,8H2,1-3H3,(H,14,16)
• InChIKey: QQWMYQIHJHCNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(4-methyl-1,3-thiazol-5-yl)propyl][(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl[3-(4-methyl-1,3-thiazol-5-yl)propyl][(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.010852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5379204
• LogD (pH = 7.4): 1.0485018
• Log P: 1.3810146
• 摩尔折射率: 75.1806 cm^3
• 极化性: 28.686419 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: 1.57
• LOG S: -2.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6