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

• ChemBase编号: 611374
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: c1(sc(nc1C)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1sc(nc1C)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C12H18N4S/c1-8-5-13-12(14-8)7-16(4)6-11-9(2)15-10(3)17-11/h5H,6-7H2,1-4H3,(H,13,14)
• InChIKey: UMSNUJKFOHTVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3429434
• LogD (pH = 7.4): 0.7155147
• Log P: 0.7708494
• 摩尔折射率: 70.1113 cm^3
• 极化性: 26.845718 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.16
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4