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

• ChemBase编号: 822002
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1n(c2c(c1C)c(ncn2)NCC1CCN(C(=O)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ncnc2c1c(C)nn2C)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-11(2)17(24)23-7-5-13(6-8-23)9-18-15-14-12(3)21-22(4)16(14)20-10-19-15/h10-11,13H,5-9H2,1-4H3,(H,18,19,20)
• InChIKey: VYICNVXGUIGJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: N-[(1-isobutyryl-4-piperidinyl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.983599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14887396
• LogD (pH = 7.4): 0.98419297
• Log P: 1.0203646
• 摩尔折射率: 106.7465 cm^3
• 极化性: 35.753807 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4