6-(piperidin-3-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 856902
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(c2c3c(sc2)CCCC3)nc(cc(=O)[nH]1)C1CNCCC1
• Canonical SMILES: O=c1cc(nc([nH]1)c1csc2c1CCCC2)C1CCCNC1
• InChI: InChI=1S/C17H21N3OS/c21-16-8-14(11-4-3-7-18-9-11)19-17(20-16)13-10-22-15-6-2-1-5-12(13)15/h8,10-11,18H,1-7,9H2,(H,19,20,21)
• InChIKey: XLWMRMSEQNOQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-3-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(piperidin-3-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3H-pyrimidin-4-one
• 别名: 6-piperidin-3-yl-2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.933532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49297592
• LogD (pH = 7.4): 0.45785448
• Log P: 1.6945821
• 摩尔折射率: 90.4924 cm^3
• 极化性: 33.784523 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.57
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2