3-{1-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 787141
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H25N7/c1-14-6-3-4-9-27(14)16-12-26(13-16)20-17-11-22-25(2)19(17)23-18(24-20)15-7-5-8-21-10-15/h5,7-8,10-11,14,16H,3-4,6,9,12-13H2,1-2H3
• InChIKey: QBINABLRXXGRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-{1-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1-methyl-4-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06959646
• LogD (pH = 7.4): 1.7132682
• Log P: 2.8788586
• 摩尔折射率: 128.1834 cm^3
• 极化性: 41.119694 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3