1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 482874
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-11-15(24-10-18-11)5-6-17(23)21-7-3-4-13(9-21)14-8-16(22)20-12(2)19-14/h8,10,13H,3-7,9H2,1-2H3,(H,19,20,22)
• InChIKey: PXSLJHYCFONIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1401796
• LogD (pH = 7.4): 2.140555
• Log P: 2.1405706
• 摩尔折射率: 93.137 cm^3
• 极化性: 35.294563 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 0.13
• LOG S: -3.15
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4