methyl 4-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 338797
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(nc(nc1N1CCC(C(=O)OC)(CC1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: COC(=O)C1(C)CCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-19(18(26)27-3)6-9-25(10-7-19)17-14-12-21-24(2)16(14)22-15(23-17)13-5-4-8-20-11-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: YJNWGRLALWGGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: methyl 4-methyl-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxylate
• 别名: methyl 4-methyl-1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.499372
• LogD (pH = 7.4): 2.5185487
• Log P: 2.5187986
• 摩尔折射率: 123.5543 cm^3
• 极化性: 39.242992 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4