6-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 842011
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n12c(nc(c1)CNCC1(O)CNCCOC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNCC1(O)CNCCOC1
• InChI: InChI=1S/C15H22N4O2/c1-12-2-3-14-18-13(8-19(14)7-12)6-17-10-15(20)9-16-4-5-21-11-15/h2-3,7-8,16-17,20H,4-6,9-11H2,1H3
• InChIKey: JYMMMXMRHJNVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-({[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.7403975
• LogD (pH = 7.4): -2.2991734
• Log P: -0.37667856
• 摩尔折射率: 81.3544 cm^3
• 极化性: 31.574686 Å^3
• 极化表面积: 70.82 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: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: 0.11
• 极化表面积: 70.82 Å^2
• 可自由旋转的化学键: 4