4-methyl-5-{[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 337177
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: n1(c(nc(n1)C(C)C)Cc1sc(nc1C)N)c1ncccc1C
• Canonical SMILES: Nc1sc(c(n1)C)Cc1nc(nn1c1ncccc1C)C(C)C
• InChI: InChI=1S/C16H20N6S/c1-9(2)14-20-13(8-12-11(4)19-16(17)23-12)22(21-14)15-10(3)6-5-7-18-15/h5-7,9H,8H2,1-4H3,(H2,17,19)
• InChIKey: IORJXFSNAKPWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[5-isopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-4-methyl-1,3-thiazol-2-amine
• 别名: 5-{[3-isopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 17.13478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7028277
• LogD (pH = 7.4): 3.7932153
• Log P: 3.7945042
• 摩尔折射率: 93.5377 cm^3
• 极化性: 34.202663 Å^3
• 极化表面积: 82.51 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.37
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 4