2-(azepan-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 320916
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(cc(nc1C)CCNC(=O)CN1CCCCCC1)O
• Canonical SMILES: O=C(CN1CCCCCC1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-12-17-13(10-14(20)18-12)6-7-16-15(21)11-19-8-4-2-3-5-9-19/h10H,2-9,11H2,1H3,(H,16,21)(H,17,18,20)
• InChIKey: ZFVWBRDFNYVWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• 别名: 2-azepan-1-yl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.010128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2991668
• LogD (pH = 7.4): 0.49160048
• Log P: 1.3669244
• 摩尔折射率: 81.9075 cm^3
• 极化性: 31.342512 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.02
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5