5-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 622390
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1oc(C(=O)NC)cc1)CC
• Canonical SMILES: CCc1cc(NCc2ccc(o2)C(=O)NC)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H21N5O2/c1-5-12-8-15(22-16(20-12)10(2)11(3)21-22)19-9-13-6-7-14(24-13)17(23)18-4/h6-8,19H,5,9H2,1-4H3,(H,18,23)
• InChIKey: HUZMECJWYFMVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-{[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-N-methyl-2-furamide

理论计算性质

Provided by Chembridge

• 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
• Log P: 2.01
• LOG S: -3.3

JChem

• 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): 1.4704574
• LogD (pH = 7.4): 1.4707724
• Log P: 1.4707766
• 摩尔折射率: 102.9279 cm^3
• 极化性: 33.662453 Å^3
• 极化表面积: 84.46 Å^2