N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 455053
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c1(nn2c(c1)nccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nn2c(c1)nccc2)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C26H27N5O3S/c32-25-23(7-1-2-10-28-25)30(26(33)22-16-24-27-11-4-12-31(24)29-22)17-20-5-3-6-21(15-20)34-13-8-19-9-14-35-18-19/h3-6,9,11-12,14-16,18,23H,1-2,7-8,10,13,17H2,(H,28,32)/t23-/m0/s1
• InChIKey: RNUJWZIQPOWFRE-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.594003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6542323
• LogD (pH = 7.4): 3.6542325
• Log P: 3.6542327
• 摩尔折射率: 144.5134 cm^3
• 极化性: 50.74181 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.29
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8