5,7-dimethyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 540006
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12n(nc(c1)C(=O)NCc1c(Oc3ccccc3)nccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-14-11-15(2)26-19(24-14)12-18(25-26)20(27)23-13-16-7-6-10-22-21(16)28-17-8-4-3-5-9-17/h3-12H,13H2,1-2H3,(H,23,27)
• InChIKey: KOWHDAOHQMGLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.765007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0455463
• LogD (pH = 7.4): 3.0456152
• Log P: 3.0456161
• 摩尔折射率: 116.1279 cm^3
• 极化性: 39.62411 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5