2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 746925
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: Cc1cc(NCCc2nc3ccccc3c(=O)[nH]2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H20N6O/c1-11-10-17(25-18(21-11)12(2)13(3)24-25)20-9-8-16-22-15-7-5-4-6-14(15)19(26)23-16/h4-7,10,20H,8-9H2,1-3H3,(H,22,23,26)
• InChIKey: XLJWIQZCZCGJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-quinazolin-4-one
• 别名: 2-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.89628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6996995
• LogD (pH = 7.4): 1.7019197
• Log P: 1.7029858
• 摩尔折射率: 112.9751 cm^3
• 极化性: 36.746284 Å^3
• 极化表面积: 83.68 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4