2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 439838
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(N2CC(CN(C(=O)C)CC2)O)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(CC(C1)O)C(=O)C)C
• InChI: InChI=1S/C14H18N4O2/c1-10-3-4-12(7-15)14(16-10)18-6-5-17(11(2)19)8-13(20)9-18/h3-4,13,20H,5-6,8-9H2,1-2H3
• InChIKey: GKGKTLMWQFUDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-6-methylpyridine-3-carbonitrile
• 别名: 2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.480612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11524445
• LogD (pH = 7.4): -0.110836424
• Log P: -0.11077989
• 摩尔折射率: 75.2401 cm^3
• 极化性: 28.189512 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.46
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 1