N-(3-hydroxypropyl)-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 627131
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H25N7O2/c1-26-18-16(12-23-26)19(25-17(24-18)14-5-8-21-9-6-14)27-10-2-4-15(13-27)20(29)22-7-3-11-28/h5-6,8-9,12,15,28H,2-4,7,10-11,13H2,1H3,(H,22,29)
• InChIKey: XQTFYNYKUQHDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.269659
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.81164044
• LogD (pH = 7.4): 0.8136983
• Log P: 0.81372464
• 摩尔折射率: 132.0068 cm^3
• 极化性: 42.150616 Å^3
• 极化表面积: 109.06 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.61
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6