N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 531865
• 分子式: C20H20ClN5OS
• 平均质量: 413.9237
• 单一同位素质量: 413.10770897
• SMILES: c1(c2c(nc(n1)CNC(=O)CSc1ncccc1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: O=C(CSc1ccccn1)NCc1nc2ccc(cc2c(n1)N1CCCC1)Cl
• InChI: InChI=1S/C20H20ClN5OS/c21-14-6-7-16-15(11-14)20(26-9-3-4-10-26)25-17(24-16)12-23-18(27)13-28-19-5-1-2-8-22-19/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,23,27)
• InChIKey: WARJIVAKAJBLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.17489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0648975
• LogD (pH = 7.4): 4.0687733
• Log P: 4.0688295
• 摩尔折射率: 113.8783 cm^3
• 极化性: 44.172966 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.27
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6