5-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 659060
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C14H18N4O3/c15-7-12-2-1-11(8-16-12)14(21)18-4-3-17(5-6-19)9-13(20)10-18/h1-2,8,13,19-20H,3-6,9-10H2
• InChIKey: VTPRKWTVGJTLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.463094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8302407
• LogD (pH = 7.4): -1.3710914
• Log P: -1.1778051
• 摩尔折射率: 76.4274 cm^3
• 极化性: 29.08861 Å^3
• 极化表面积: 100.69 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: 2
• Log P: -1.68
• LOG S: -1.46
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3