5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 434400
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(nc(sc1C)C)C(N(Cc1cnc(N(C)C)cc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H24N4S/c1-11(16-12(2)21-13(3)18-16)20(6)10-14-7-8-15(17-9-14)19(4)5/h7-9,11H,10H2,1-6H3
• InChIKey: XWZOLMILNQPPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6942012
• LogD (pH = 7.4): 3.0632577
• Log P: 3.201899
• 摩尔折射率: 90.4756 cm^3
• 极化性: 34.02529 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.73
• LOG S: -2.74
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5