2-(methylsulfanyl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase编号: 783731
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CSC
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C16H18N4OS/c1-22-10-15(21)19-13-5-2-6-14-12(13)9-18-16(20-14)11-4-3-7-17-8-11/h3-4,7-9,13H,2,5-6,10H2,1H3,(H,19,21)
• InChIKey: AWVBMBJKQFULQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• 别名: 2-(methylthio)-N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.727289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.579496
• LogD (pH = 7.4): 1.5881075
• Log P: 1.5882188
• 摩尔折射率: 98.1319 cm^3
• 极化性: 34.27004 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.75
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3