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

• ChemBase编号: 554525
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(scc1CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H21N5O2S/c1-10-18-13(8-14(22)19-10)11-4-6-21(7-5-11)15(23)3-2-12-9-24-16(17)20-12/h8-9,11H,2-7H2,1H3,(H2,17,20)(H,18,19,22)
• InChIKey: LWMKEKRCLPIJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(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-[4-(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]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4252199
• LogD (pH = 7.4): 1.4860787
• Log P: 1.4869264
• 摩尔折射率: 92.5113 cm^3
• 极化性: 34.693573 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: -0.4
• LOG S: -2.7
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 4