6-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azepan-3-yl}amino)pyridine-2-carbonitrile

• ChemBase编号: 555571
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Nc2nc(C#N)ccc2)CCCC1
• Canonical SMILES: N#Cc1cccc(n1)NC1CCCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H21N5O3S/c1-12-17(13(2)25-21-12)26(23,24)22-9-4-3-6-15(11-22)20-16-8-5-7-14(10-18)19-16/h5,7-8,15H,3-4,6,9,11H2,1-2H3,(H,19,20)
• InChIKey: FXKJSOXCMULGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azepan-3-yl}amino)pyridine-2-carbonitrile
• IUPAC传统名: 6-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)azepan-3-yl]amino}pyridine-2-carbonitrile
• 别名: 6-({1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]azepan-3-yl}amino)pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.573883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.525036
• LogD (pH = 7.4): 1.5254639
• Log P: 1.5254694
• 摩尔折射率: 98.7937 cm^3
• 极化性: 37.20088 Å^3
• 极化表面积: 112.12 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.15
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 3