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

• ChemBase编号: 586230
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(=O)CCc2sccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-12-18-15(10-16(21)19-12)13-4-2-8-20(11-13)17(22)7-6-14-5-3-9-23-14/h3,5,9-10,13H,2,4,6-8,11H2,1H3,(H,18,19,21)
• InChIKey: ULCISHTWTBBFFJ-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-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(2-thienyl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1230197
• LogD (pH = 7.4): 3.1230202
• Log P: 3.123031
• 摩尔折射率: 90.4429 cm^3
• 极化性: 34.39017 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4