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

• ChemBase编号: 494161
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: n1c(noc1CN(Cc1sc(nc1)N(C)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1cnc(s1)N(C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H18N6OS/c1-20(2)15-17-8-11(23-15)9-21(3)10-13-18-14(19-22-13)12-6-4-5-7-16-12/h4-8H,9-10H2,1-3H3
• InChIKey: AZFQBBHWSBJJLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8979092
• LogD (pH = 7.4): 2.740179
• Log P: 2.7745242
• 摩尔折射率: 100.933 cm^3
• 极化性: 34.085487 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.61
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6