2,6-dimethyl-5-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 645823
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-17(19(24)21-14(2)20-13)12-18(23)22-10-4-3-6-15(22)8-9-16-7-5-11-25-16/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3,(H,20,21,24)
• InChIKey: LKEXACRFQRQKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1338947
• LogD (pH = 7.4): 2.1281805
• Log P: 2.1339931
• 摩尔折射率: 100.2326 cm^3
• 极化性: 38.061775 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.46
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5