N-methyl-6-oxo-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 406686
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12c(NC(=O)CC2c2sc(cc2)CN2CCCCC2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C18H23N5O2S/c1-19-18(25)16-15-12(9-14(24)20-17(15)22-21-16)13-6-5-11(26-13)10-23-7-3-2-4-8-23/h5-6,12H,2-4,7-10H2,1H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: GYSOWASJDXORRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: N-methyl-6-oxo-4-[5-(piperidin-1-ylmethyl)-2-thienyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.062974
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4447255
• LogD (pH = 7.4): 0.21755402
• Log P: 0.6561599
• 摩尔折射率: 102.809 cm^3
• 极化性: 37.956608 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.49
• LOG S: -3.19
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4