N-methyl-4-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine

• ChemBase编号: 728621
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1c1ccccn1)CC(C)C
• InChI: InChI=1S/C15H18N6S/c1-10(2)8-12-19-14(11-9-22-15(16-3)18-11)21(20-12)13-6-4-5-7-17-13/h4-7,9-10H,8H2,1-3H3,(H,16,18)
• InChIKey: UUZIKMFOYHUMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-2-amine
• 别名: 4-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.361782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8733597
• LogD (pH = 7.4): 3.87354
• Log P: 3.8735423
• 摩尔折射率: 99.7564 cm^3
• 极化性: 33.28384 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5