N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 443885
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1nsnc1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1nc(CNC(=O)c2nsnc2)nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H20N6OS/c1-2-27(14-15-8-4-3-5-9-15)20-16-10-6-7-11-17(16)24-19(25-20)13-22-21(28)18-12-23-29-26-18/h3-12H,2,13-14H2,1H3,(H,22,28)
• InChIKey: HWMGUIZCWNHLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-({4-[benzyl(ethyl)amino]-2-quinazolinyl}methyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.280722
• LogD (pH = 7.4): 4.288542
• Log P: 4.288689
• 摩尔折射率: 115.4064 cm^3
• 极化性: 43.520428 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.15
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6