1-(2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 760763
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(c(nc(nc1)NCCCc1nc(sc1)N)C)C(=O)C
• Canonical SMILES: Nc1scc(n1)CCCNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C13H17N5OS/c1-8-11(9(2)19)6-16-13(17-8)15-5-3-4-10-7-20-12(14)18-10/h6-7H,3-5H2,1-2H3,(H2,14,18)(H,15,16,17)
• InChIKey: NCEUSJLCTQZEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.10049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.64391726
• LogD (pH = 7.4): 0.7347603
• Log P: 0.73605305
• 摩尔折射率: 80.7833 cm^3
• 极化性: 29.176138 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -3.19
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6