5-{3-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 736618
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12c(c(nc(n1)C)NCC1CN(c3cc(=O)n(nc3)C)CC1)cnn2C
• Canonical SMILES: Cc1nc(NCC2CCN(C2)c2cnn(c(=O)c2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N8O/c1-11-21-16(14-9-20-24(3)17(14)22-11)18-7-12-4-5-25(10-12)13-6-15(26)23(2)19-8-13/h6,8-9,12H,4-5,7,10H2,1-3H3,(H,18,21,22)
• InChIKey: JHOFFGXAPKJINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{3-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-(3-{[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1-pyrrolidinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 19.316292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0046202117
• LogD (pH = 7.4): 0.21910752
• Log P: 0.22266348
• 摩尔折射率: 113.1707 cm^3
• 极化性: 36.672817 Å^3
• 极化表面积: 91.54 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.76
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4