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

• ChemBase编号: 823942
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(C1)N1CCCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CC(C1)N1CCCCC1)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1-24-18-16(11-21-24)19(23-17(22-18)14-5-7-20-8-6-14)26-12-15(13-26)25-9-3-2-4-10-25/h5-8,11,15H,2-4,9-10,12-13H2,1H3
• InChIKey: ZZMHZZBGRZZPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-4-[3-(piperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 4-{1-methyl-4-[3-(piperidin-1-yl)azetidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1-methyl-4-[3-(1-piperidinyl)-1-azetidinyl]-6-(4-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): -0.24390829
• LogD (pH = 7.4): 1.5498415
• Log P: 2.468364
• 摩尔折射率: 123.7646 cm^3
• 极化性: 39.274 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: 1.06
• LOG S: -1.65
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3