2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 835748
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H22N8/c1-12-9-13(2)28(24-12)15-10-27(11-15)20-17-14(3)25-26(4)19(17)22-18(23-20)16-7-5-6-8-21-16/h5-9,15H,10-11H2,1-4H3
• InChIKey: NTYSAENXGPTXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 2-{4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1,3-dimethyl-6-pyridin-2-yl-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): 2.751905
• LogD (pH = 7.4): 2.7546964
• Log P: 2.7547321
• 摩尔折射率: 140.5566 cm^3
• 极化性: 40.880684 Å^3
• 极化表面积: 77.55 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: 1.19
• LOG S: -4.67
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3