[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 771990
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1(sc(nc1C)C)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1sc(nc1C)C)Cc1ncccc1C
• InChI: InChI=1S/C14H19N3S/c1-10-6-5-7-15-13(10)8-17(4)9-14-11(2)16-12(3)18-14/h5-7H,8-9H2,1-4H3
• InChIKey: HTJRSPPKQOEESZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62500185
• LogD (pH = 7.4): 1.9362338
• Log P: 2.0620036
• 摩尔折射率: 75.6001 cm^3
• 极化性: 29.125135 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.16
• LOG S: -0.64
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4