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

• ChemBase编号: 328219
• 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(c4ncccc4C)cccc3C1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C24H23N5O2/c1-14-6-5-9-25-22(14)19-8-4-7-17-11-18(31-23(17)19)13-26-24(30)20-12-21-27-15(2)10-16(3)29(21)28-20/h4-10,12,18H,11,13H2,1-3H3,(H,26,30)
• InChIKey: PWRJJMOLLPZJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[7-(3-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-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-{[7-(3-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): 3.498191
• LogD (pH = 7.4): 3.5163634
• Log P: 3.5166006
• 摩尔折射率: 128.2984 cm^3
• 极化性: 45.636673 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: 4.11
• LOG S: -6.94
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4