{3-methyl-1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 724088
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N2CC(CO)(CCC2)C)ccc1
• Canonical SMILES: OCC1(C)CCCN(C1)C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C20H24N6O2/c1-20(12-27)7-4-8-26(11-20)19(28)14-5-3-6-15(9-14)24-17-16-10-23-25(2)18(16)22-13-21-17/h3,5-6,9-10,13,27H,4,7-8,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: SWZUNSSZBDUMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-methyl-1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-methyl-1-[3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]piperidin-3-yl}methanol
• 别名: (3-methyl-1-{3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.556972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.11853
• LogD (pH = 7.4): 1.5008676
• Log P: 1.5088798
• 摩尔折射率: 118.3639 cm^3
• 极化性: 40.30812 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -4.88
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4