N-methyl-5-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 523222
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n12c(nc(cc1NCc1oc(C(=O)NC)cc1)c1ccccc1)ccn2
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-20-19(25)16-8-7-14(26-16)12-21-18-11-15(13-5-3-2-4-6-13)23-17-9-10-22-24(17)18/h2-11,21H,12H2,1H3,(H,20,25)
• InChIKey: LDFQHQFFNKHISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]furan-2-carboxamide
• 别名: N-methyl-5-{[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-2-furamide

理论计算性质

Provided by Chembridge

• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 108.841 cm^3
• 极化性: 37.447224 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.806535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0271158
• LogD (pH = 7.4): 2.027154
• Log P: 2.0271547