5,7-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 361661
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: c12n(nc(c1)C(=O)NCC1Oc3c(cc(c4ncc(cc4)C)cc3)C1)c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(nc1)c1ccc2c(c1)CC(O2)CNC(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C24H23N5O2/c1-14-4-6-20(25-12-14)17-5-7-22-18(9-17)10-19(31-22)13-26-24(30)21-11-23-27-15(2)8-16(3)29(23)28-21/h4-9,11-12,19H,10,13H2,1-3H3,(H,26,30)
• InChIKey: MFYPEXQUVYSHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8941965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4187815
• LogD (pH = 7.4): 3.5152087
• Log P: 3.5166006
• 摩尔折射率: 128.2984 cm^3
• 极化性: 45.629734 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.56
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4