2-[6-hydroxy-4-(3-methylbutanoyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 779326
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CC(C)C)CC(CN(c2nccc(C#N)c2)CC1)O
• Canonical SMILES: N#Cc1ccnc(c1)N1CCN(CC(C1)O)C(=O)CC(C)C
• InChI: InChI=1S/C16H22N4O2/c1-12(2)7-16(22)20-6-5-19(10-14(21)11-20)15-8-13(9-17)3-4-18-15/h3-4,8,12,14,21H,5-7,10-11H2,1-2H3
• InChIKey: ZYFJEZISPPBBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(3-methylbutanoyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[6-hydroxy-4-(3-methylbutanoyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
• 别名: 2-[6-hydroxy-4-(3-methylbutanoyl)-1,4-diazepan-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.480657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1897966
• LogD (pH = 7.4): 1.1899713
• Log P: 1.1899736
• 摩尔折射率: 84.4251 cm^3
• 极化性: 31.932245 Å^3
• 极化表面积: 80.46 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.24
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3