N-butyl-2-{9-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 587068
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: n12c(nc(n2)CC(=O)N(Cc2cscc2)CCCC)[nH]c2c(c1=O)CCCC2
• Canonical SMILES: CCCCN(C(=O)Cc1nn2c(n1)[nH]c1c(c2=O)CCCC1)Cc1cscc1
• InChI: InChI=1S/C20H25N5O2S/c1-2-3-9-24(12-14-8-10-28-13-14)18(26)11-17-22-20-21-16-7-5-4-6-15(16)19(27)25(20)23-17/h8,10,13H,2-7,9,11-12H2,1H3,(H,21,22,23)
• InChIKey: NJUUOPRFVHDFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{9-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-{9-oxo-4H,5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-(9-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.403139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1608615
• LogD (pH = 7.4): 4.1604505
• Log P: 4.1608667
• 摩尔折射率: 111.8961 cm^3
• 极化性: 41.02117 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.16
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7