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

• ChemBase编号: 728027
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(ncc(s1)CN(Cc1cc(no1)c1ccncc1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(s1)N(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H19N5OS/c1-20(2)16-18-9-14(23-16)11-21(3)10-13-8-15(19-22-13)12-4-6-17-7-5-12/h4-9H,10-11H2,1-3H3
• InChIKey: HVKIYUCYTUHXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6008359
• LogD (pH = 7.4): 2.1039968
• Log P: 2.3225915
• 摩尔折射率: 92.0345 cm^3
• 极化性: 35.596004 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -0.81
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6