6-(piperidin-4-yl)-2-(thiophen-2-ylmethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 790049
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)Cc1sccc1
• Canonical SMILES: O=c1cc(nc([nH]1)Cc1cccs1)C1CCNCC1
• InChI: InChI=1S/C14H17N3OS/c18-14-9-12(10-3-5-15-6-4-10)16-13(17-14)8-11-2-1-7-19-11/h1-2,7,9-10,15H,3-6,8H2,(H,16,17,18)
• InChIKey: SODKFIGYXUTGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-4-yl)-2-(thiophen-2-ylmethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(piperidin-4-yl)-2-(thiophen-2-ylmethyl)-3H-pyrimidin-4-one
• 别名: 6-piperidin-4-yl-2-(2-thienylmethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.145402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0228891
• LogD (pH = 7.4): -1.2182776
• Log P: 0.35276607
• 摩尔折射率: 77.0064 cm^3
• 极化性: 29.16302 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.74
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3