6-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 553512
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: N1(c2ncc(C#N)cc2)CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC(C1)O)Cc1c[nH]cn1
• InChI: InChI=1S/C15H18N6O/c16-5-12-1-2-15(18-6-12)21-4-3-20(9-14(22)10-21)8-13-7-17-11-19-13/h1-2,6-7,11,14,22H,3-4,8-10H2,(H,17,19)
• InChIKey: ZZNDJODRZXPALH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1006198
• LogD (pH = 7.4): 0.083628625
• Log P: 0.2184306
• 摩尔折射率: 83.4226 cm^3
• 极化性: 31.28709 Å^3
• 极化表面积: 92.07 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: -0.59
• LOG S: -0.13
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3