2-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 726816
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1n(c2c(c1C)c(ncn2)NCCn1nc(ccc1=O)c1ccccc1)C
• Canonical SMILES: Cc1nn(c2c1c(NCCn1nc(ccc1=O)c1ccccc1)ncn2)C
• InChI: InChI=1S/C19H19N7O/c1-13-17-18(21-12-22-19(17)25(2)23-13)20-10-11-26-16(27)9-8-15(24-26)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: KBABCJAKBGHBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenylpyridazin-3-one
• 别名: 2-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-6-phenyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 18.146254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6085529
• LogD (pH = 7.4): 1.4389408
• Log P: 1.4745749
• 摩尔折射率: 116.6359 cm^3
• 极化性: 38.45239 Å^3
• 极化表面积: 88.3 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.88
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5