N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 557863
• 分子式: C27H23N5O2
• 平均质量: 449.50382
• 单一同位素质量: 449.185175
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1Oc2c(c3cc4c(nc(cc4)C)cc3)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C27H23N5O2/c1-16-10-20-13-21(15-29-27(33)24-14-25-28-8-3-9-32(25)31-24)34-26(20)22(11-16)18-6-7-23-19(12-18)5-4-17(2)30-23/h3-12,14,21H,13,15H2,1-2H3,(H,29,33)
• InChIKey: QJWBTDRRJJOGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.178723
• LogD (pH = 7.4): 4.3046393
• Log P: 4.306516
• 摩尔折射率: 139.5989 cm^3
• 极化性: 51.40983 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: 4.99
• LOG S: -8.36
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4