N-(6-cyanopyridin-3-yl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 422635
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H21N5O2/c18-11-14-5-6-15(12-19-14)20-17(24)22-8-2-7-21(9-10-22)16(23)13-3-1-4-13/h5-6,12-13H,1-4,7-10H2,(H,20,24)
• InChIKey: GBDHLZSIYNIIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-(cyclobutylcarbonyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.013939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7073732
• LogD (pH = 7.4): 0.70736533
• Log P: 0.7073754
• 摩尔折射率: 89.7707 cm^3
• 极化性: 33.64509 Å^3
• 极化表面积: 89.33 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: 0.84
• LOG S: -2.57
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 2