2-[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 346990
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(c2nccc(C#N)c2)CC(CN(C(CO)CO)CC1)O
• Canonical SMILES: OCC(N1CCN(CC(C1)O)c1nccc(c1)C#N)CO
• InChI: InChI=1S/C14H20N4O3/c15-6-11-1-2-16-14(5-11)18-4-3-17(7-13(21)8-18)12(9-19)10-20/h1-2,5,12-13,19-21H,3-4,7-10H2
• InChIKey: UDCKXXWCQVMUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-4-carbonitrile
• 别名: 2-{6-hydroxy-4-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4-diazepan-1-yl}isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.301174
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9706824
• LogD (pH = 7.4): -1.2653853
• Log P: -0.78948134
• 摩尔折射率: 78.6322 cm^3
• 极化性: 29.834648 Å^3
• 极化表面积: 103.85 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: 6
• 质子供体: 3
• Log P: -0.35
• LOG S: -0.29
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4