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

• ChemBase编号: 831467
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(scc1CCC(=O)N1CC(c2nc(nc(c2)O)C)CCC1)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H21N5O2S/c1-10-18-13(7-14(22)19-10)11-3-2-6-21(8-11)15(23)5-4-12-9-24-16(17)20-12/h7,9,11H,2-6,8H2,1H3,(H2,17,20)(H,18,19,22)
• InChIKey: LXAYMJLAUQFOKH-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-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997143
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5711601
• LogD (pH = 7.4): 1.6320183
• Log P: 1.632866
• 摩尔折射率: 92.3573 cm^3
• 极化性: 34.693455 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.71
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 4