N-(furan-2-ylmethyl)-4-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyridine-2-carboxamide

• ChemBase编号: 620928
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12n(ncc1CNc1cc(C(=O)NCc3occc3)ncc1)cccn2
• Canonical SMILES: O=C(c1nccc(c1)NCc1cnn2c1nccc2)NCc1ccco1
• InChI: InChI=1S/C18H16N6O2/c25-18(22-12-15-3-1-8-26-15)16-9-14(4-6-19-16)21-10-13-11-23-24-7-2-5-20-17(13)24/h1-9,11H,10,12H2,(H,19,21)(H,22,25)
• InChIKey: LHFSSEXTGWQLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.35831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8033605
• LogD (pH = 7.4): 0.87641287
• Log P: 0.8774379
• 摩尔折射率: 107.0297 cm^3
• 极化性: 35.229515 Å^3
• 极化表面积: 97.35 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: 2
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6