3-(2-amino-1,3-thiazol-4-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 545075
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: n1c(scc1CCC(=O)N1CC(c2cc(ncn2)O)CCC1)N
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1csc(n1)N
• InChI: InChI=1S/C15H19N5O2S/c16-15-19-11(8-23-15)3-4-14(22)20-5-1-2-10(7-20)12-6-13(21)18-9-17-12/h6,8-10H,1-5,7H2,(H2,16,19)(H,17,18,21)
• InChIKey: XTAOBVKWMJLCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94724375
• LogD (pH = 7.4): 1.0075161
• Log P: 1.0083667
• 摩尔折射率: 87.7329 cm^3
• 极化性: 32.937073 Å^3
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.721421

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.37
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 4