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

• ChemBase编号: 314378
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: n1c(c[nH]c1C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CCc1scnc1C
• InChI: InChI=1S/C12H18N4S/c1-9-12(17-8-14-9)4-5-16(3)7-11-6-13-10(2)15-11/h6,8H,4-5,7H2,1-3H3,(H,13,15)
• InChIKey: FABYCUFYFIGCOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4427595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1733205
• LogD (pH = 7.4): 0.40701556
• Log P: 0.9364459
• 摩尔折射率: 70.536 cm^3
• 极化性: 26.84538 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: 1.19
• LOG S: -1.03
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5