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

• ChemBase编号: 699328
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCn1c(=O)c2c(c(=O)[nH]1)cccc2)C
• Canonical SMILES: Cc1cc(NCCn2[nH]c(=O)c3c(c2=O)cccc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H20N6O2/c1-11-10-16(25-17(21-11)12(2)13(3)22-25)20-8-9-24-19(27)15-7-5-4-6-14(15)18(26)23-24/h4-7,10,20H,8-9H2,1-3H3,(H,23,26)
• InChIKey: LMERSVQWGKZUES-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]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.778592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1583918
• LogD (pH = 7.4): 1.1587157
• Log P: 1.15872
• 摩尔折射率: 112.9874 cm^3
• 极化性: 37.062195 Å^3
• 极化表面积: 91.63 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: 1.04
• LOG S: -2.75
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4