6-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 521482
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n12c(ncn2)nc(cc1N1CCN(CC2(O)CNCCOC2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)CC2(O)CNCCOC2)n2c(n1)ncn2
• InChI: InChI=1S/C16H25N7O2/c1-13-8-14(23-15(20-13)18-12-19-23)22-5-3-21(4-6-22)10-16(24)9-17-2-7-25-11-16/h8,12,17,24H,2-7,9-11H2,1H3
• InChIKey: GDBGCGLRDPHUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]-1,4-oxazepan-6-ol
• 别名: 6-{[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292503
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.0026603
• LogD (pH = 7.4): -2.7650242
• Log P: -0.9010929
• 摩尔折射率: 105.5794 cm^3
• 极化性: 35.78518 Å^3
• 极化表面积: 91.05 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: 7
• 质子供体: 2
• Log P: -1.01
• LOG S: 0.46
• 极化表面积: 91.05 Å^2
• 可自由旋转的化学键: 3