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

• ChemBase编号: 529387
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12nc(nc(c1cnn2C)NCC1CCN(C(=O)C(C)C)CC1)C(C)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)CNc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C19H30N6O/c1-12(2)16-22-17(15-11-21-24(5)18(15)23-16)20-10-14-6-8-25(9-7-14)19(26)13(3)4/h11-14H,6-10H2,1-5H3,(H,20,22,23)
• InChIKey: NOAZAIXYXXQXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 1-{4-[({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: N-[(1-isobutyryl-4-piperidinyl)methyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.337936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6762745
• LogD (pH = 7.4): 2.6764207
• Log P: 2.6764226
• 摩尔折射率: 115.9808 cm^3
• 极化性: 39.433178 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5