6-{6-hydroxy-4-[2-(1H-imidazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 490252
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: N1(C(=O)Cn2cncc2)CC(CN(c2nc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC(C1)O)C(=O)Cn1ccnc1
• InChI: InChI=1S/C16H18N6O2/c17-8-13-2-1-3-15(19-13)21-6-7-22(10-14(23)9-21)16(24)11-20-5-4-18-12-20/h1-5,12,14,23H,6-7,9-11H2
• InChIKey: VOWWQNZVWNUSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-hydroxy-4-[2-(1H-imidazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{6-hydroxy-4-[2-(imidazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyridine-2-carbonitrile
• 别名: 6-[6-hydroxy-4-(1H-imidazol-1-ylacetyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.480573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6006104
• LogD (pH = 7.4): -0.13589922
• Log P: -0.076518856
• 摩尔折射率: 87.627 cm^3
• 极化性: 32.85643 Å^3
• 极化表面积: 98.28 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: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.05
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 3