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

• ChemBase编号: 529222
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1c(cc(=O)[nH]c1Cc1cscc1)C1CNCCC1
• Canonical SMILES: O=c1cc(nc([nH]1)Cc1cscc1)C1CCCNC1
• InChI: InChI=1S/C14H17N3OS/c18-14-7-12(11-2-1-4-15-8-11)16-13(17-14)6-10-3-5-19-9-10/h3,5,7,9,11,15H,1-2,4,6,8H2,(H,16,17,18)
• InChIKey: RMPDXLZSVRNDSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0938425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.10386
• LogD (pH = 7.4): -1.2018092
• Log P: 0.30235383
• 摩尔折射率: 77.1235 cm^3
• 极化性: 29.161049 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: 0.78
• LOG S: -1.87
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3