3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 765772
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H27N3O2S/c1-14-18(15(2)22-20(25)21-14)10-11-19(24)23-12-4-3-6-16(23)8-9-17-7-5-13-26-17/h5,7,13,16H,3-4,6,8-12H2,1-2H3,(H,21,22,25)
• InChIKey: FXVSTTMAZGSQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4,6-dimethyl-5-(3-oxo-3-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}propyl)-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6911335
• LogD (pH = 7.4): 3.69114
• Log P: 3.6911404
• 摩尔折射率: 104.1811 cm^3
• 极化性: 39.828526 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.7
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6