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

• ChemBase编号: 428314
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(CC1)COCCC)c(nn2C)C
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-4-11-27-13-15-8-10-26(12-15)20-17-14(2)24-25(3)19(17)22-18(23-20)16-7-5-6-9-21-16/h5-7,9,15H,4,8,10-13H2,1-3H3
• InChIKey: ISWADUVRNOOTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-4-[3-(propoxymethyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 2-{1,3-dimethyl-4-[3-(propoxymethyl)pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1,3-dimethyl-4-[3-(propoxymethyl)pyrrolidin-1-yl]-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): 3.1825497
• LogD (pH = 7.4): 3.1834147
• Log P: 3.183426
• 摩尔折射率: 127.9881 cm^3
• 极化性: 40.93571 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.9
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6