2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-ethylacetamide

• ChemBase编号: 504336
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1c(N2CC(CN(CC(=O)NCC)CC2)O)cc(nc1N)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC(C1)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H24N6O2/c1-3-16-13(22)9-19-4-5-20(8-11(21)7-19)12-6-10(2)17-14(15)18-12/h6,11,21H,3-5,7-9H2,1-2H3,(H,16,22)(H2,15,17,18)
• InChIKey: GMKMHPYWSLGFIL-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]-N-ethylacetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-ethylacetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.375259
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8059983
• LogD (pH = 7.4): -1.5497512
• Log P: -0.79822356
• 摩尔折射率: 86.267 cm^3
• 极化性: 31.822712 Å^3
• 极化表面积: 107.61 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: -2.75
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4