4-[(5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,4-oxazepane

• ChemBase编号: 786763
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1Cc2n(nc(c2)CN2CCCOCC2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C21H26N6O2/c1-16-3-4-20-22-19(15-26(20)12-16)21(28)25-6-7-27-18(14-25)11-17(23-27)13-24-5-2-9-29-10-8-24/h3-4,11-12,15H,2,5-10,13-14H2,1H3
• InChIKey: XVCVZDSUXKIWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,4-oxazepane
• IUPAC传统名: 4-[(5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,4-oxazepane
• 别名: 5-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-(1,4-oxazepan-4-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4954196
• LogD (pH = 7.4): 0.6456424
• Log P: 0.7219509
• 摩尔折射率: 122.8623 cm^3
• 极化性: 41.638584 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.54
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 3