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

• ChemBase编号: 675352
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: N1(c2nc(C#N)ccc2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C16H17N5O/c17-10-13-2-1-3-16(19-13)21-9-8-20(11-15(22)12-21)14-4-6-18-7-5-14/h1-7,15,22H,8-9,11-12H2
• InChIKey: DFMPRZMIGPARFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• 别名: 6-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.48563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6071076
• LogD (pH = 7.4): 0.7589833
• Log P: 1.5902537
• 摩尔折射率: 84.347 cm^3
• 极化性: 31.341255 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.71
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2