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

• ChemBase编号: 598928
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C21H27N7/c1-14-8-5-7-11-28(14)16-12-27(13-16)21-18-15(2)25-26(3)20(18)23-19(24-21)17-9-4-6-10-22-17/h4,6,9-10,14,16H,5,7-8,11-13H2,1-3H3
• InChIKey: GRBHTDFEHTYPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 2-{1,3-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1,3-dimethyl-4-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-6-(2-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): 0.53304607
• LogD (pH = 7.4): 2.3090606
• Log P: 3.4666996
• 摩尔折射率: 132.4029 cm^3
• 极化性: 42.88998 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: 2.2
• LOG S: -2.82
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3