5-(2-methyl-6-propylpyrimidin-4-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 746036
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: c12c(nc(s1)N)CCN(c1nc(nc(c1)CCC)C)C2
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C14H19N5S/c1-3-4-10-7-13(17-9(2)16-10)19-6-5-11-12(8-19)20-14(15)18-11/h7H,3-6,8H2,1-2H3,(H2,15,18)
• InChIKey: NUNQIBZDJZWPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-6-propylpyrimidin-4-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(2-methyl-6-propylpyrimidin-4-yl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(2-methyl-6-propylpyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.75054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8526433
• LogD (pH = 7.4): 3.0613358
• Log P: 3.151636
• 摩尔折射率: 82.4188 cm^3
• 极化性: 30.116932 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.69
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3