2-(dimethyl-1,3-thiazol-5-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide

• ChemBase编号: 314029
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H27N5OS/c1-17-22(32-18(2)28-17)15-24(31)27-16-23-29-21-13-7-6-12-20(21)25(30-23)26-14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,8,11,14-16H2,1-2H3,(H,27,31)(H,26,29,30)
• InChIKey: FZSLYWHNSZUYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.053039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4732513
• LogD (pH = 7.4): 4.4863772
• Log P: 4.4865475
• 摩尔折射率: 129.4509 cm^3
• 极化性: 49.84715 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -7.37
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 9