N-methyl-5-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide

• ChemBase编号: 426460
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12nc(nc(c1cnn2C)NCc1oc(C(=O)NC)cc1)c1cnccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c1-19-18(26)14-6-5-12(27-14)9-21-16-13-10-22-25(2)17(13)24-15(23-16)11-4-3-7-20-8-11/h3-8,10H,9H2,1-2H3,(H,19,26)(H,21,23,24)
• InChIKey: LYMDEYBSHZRMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide
• 别名: N-methyl-5-{[(1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.804801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8013307
• LogD (pH = 7.4): 0.8094271
• Log P: 0.8095316
• 摩尔折射率: 122.5236 cm^3
• 极化性: 37.46858 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.43
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5