N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 479233
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1nc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C14H13N5O2S/c1-8-18-19-11(22-8)6-7-15-13(20)12-9-4-2-3-5-10(9)16-14(21)17-12/h2-5H,6-7H2,1H3,(H,15,20)(H,16,17,21)
• InChIKey: YEHUHOZTVLIMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.066532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32358953
• LogD (pH = 7.4): 0.32271537
• Log P: 0.32360372
• 摩尔折射率: 83.8823 cm^3
• 极化性: 30.28642 Å^3
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.04
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4