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

• ChemBase编号: 699171
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(c(nc(n1)C)NCC1c3c(N(C(=O)C1)C)cccc3)cnn2C
• Canonical SMILES: O=C1CC(CNc2nc(C)nc3c2cnn3C)c2c(N1C)cccc2
• InChI: InChI=1S/C18H20N6O/c1-11-21-17(14-10-20-24(3)18(14)22-11)19-9-12-8-16(25)23(2)15-7-5-4-6-13(12)15/h4-7,10,12H,8-9H2,1-3H3,(H,19,21,22)
• InChIKey: TUZJNIWGXNIHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-3,4-dihydroquinolin-2-one
• 别名: 4-{[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.079905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2028352
• LogD (pH = 7.4): 1.4159964
• Log P: 1.4195263
• 摩尔折射率: 108.4785 cm^3
• 极化性: 36.122013 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3