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

• ChemBase编号: 477849
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(nc(n2)CC(=O)N(CC(C)C)C(C)C)[nH]c2c(c1=O)CCCC2
• Canonical SMILES: CC(CN(C(=O)Cc1nn2c(n1)[nH]c1c(c2=O)CCCC1)C(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-11(2)10-22(12(3)4)16(24)9-15-20-18-19-14-8-6-5-7-13(14)17(25)23(18)21-15/h11-12H,5-10H2,1-4H3,(H,19,20,21)
• InChIKey: OSICBTKVXRXEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-{9-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-(2-methylpropyl)-2-{9-oxo-4H,5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}acetamide
• 别名: N-isobutyl-N-isopropyl-2-(9-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)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): 3.4184597
• LogD (pH = 7.4): 3.4180489
• Log P: 3.418465
• 摩尔折射率: 99.2157 cm^3
• 极化性: 36.444168 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.19
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5