N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 417430
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C20H17N5O2/c1-14-6-2-3-8-17(14)27-20-15(7-4-9-22-20)12-23-19(26)16-13-24-25-11-5-10-21-18(16)25/h2-11,13H,12H2,1H3,(H,23,26)
• InChIKey: HDBCOZOGDVOWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.632311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.842187
• LogD (pH = 7.4): 2.8422527
• Log P: 2.8422558
• 摩尔折射率: 111.7999 cm^3
• 极化性: 37.864162 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: 2.81
• LOG S: -4.22
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5