2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 618885
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1c(N2CC(CN(CC(=O)N3CCNCC3)CC2)O)cc(nc1N)C
• Canonical SMILES: OC1CN(CCN(C1)c1cc(C)nc(n1)N)CC(=O)N1CCNCC1
• InChI: InChI=1S/C16H27N7O2/c1-12-8-14(20-16(17)19-12)23-7-6-21(9-13(24)10-23)11-15(25)22-4-2-18-3-5-22/h8,13,18,24H,2-7,9-11H2,1H3,(H2,17,19,20)
• InChIKey: RQYQKSOOVCXWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-1-(piperazin-1-yl)ethanone
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(2-oxo-2-piperazin-1-ylethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497434
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -6.9089146
• LogD (pH = 7.4): -2.8101
• Log P: -1.4672838
• 摩尔折射率: 97.1705 cm^3
• 极化性: 36.3012 Å^3
• 极化表面积: 110.85 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: 6
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.39
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 3