N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 481436
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Cn2cnc3c(c2=O)cccc3)nnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-3-23-12(2)20-21-17(23)26-9-8-18-15(24)10-22-11-19-14-7-5-4-6-13(14)16(22)25/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)
• InChIKey: OWMMNAIAVRQIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.738786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32067445
• LogD (pH = 7.4): 0.32224423
• Log P: 0.32226428
• 摩尔折射率: 104.381 cm^3
• 极化性: 37.574425 Å^3
• 极化表面积: 92.48 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: 0.86
• LOG S: -2.65
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7