2-{6-hydroxy-4-[2-(1H-imidazol-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 588147
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: N1(c2c(C#N)cccn2)CC(CN(C(=O)Cc2nc[nH]c2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C16H18N6O2/c17-7-12-2-1-3-19-16(12)22-5-4-21(9-14(23)10-22)15(24)6-13-8-18-11-20-13/h1-3,8,11,14,23H,4-6,9-10H2,(H,18,20)
• InChIKey: WVGIAFBASQRMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(1H-imidazol-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{6-hydroxy-4-[2-(1H-imidazol-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• 别名: 2-[6-hydroxy-4-(1H-imidazol-4-ylacetyl)-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.984632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8580944
• LogD (pH = 7.4): -0.17723002
• Log P: -0.14042994
• 摩尔折射率: 87.9533 cm^3
• 极化性: 32.851807 Å^3
• 极化表面积: 109.14 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: 2
• Log P: -1.5
• LOG S: -1.87
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 3