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

• ChemBase编号: 700064
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CSc1ncccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CSc1ccccn1
• InChI: InChI=1S/C20H19N5OS/c26-18(13-27-19-8-1-2-10-22-19)24-16-6-3-7-17-15(16)12-23-20(25-17)14-5-4-9-21-11-14/h1-2,4-5,8-12,16H,3,6-7,13H2,(H,24,26)
• InChIKey: QRANRNGDFBYHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4151206
• LogD (pH = 7.4): 2.4265752
• Log P: 2.426723
• 摩尔折射率: 116.2137 cm^3
• 极化性: 41.12374 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.89
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5