5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(3-methylbutan-2-yl)pyridin-2-amine

• ChemBase编号: 429251
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NC(C(C)C)C)cc1
• Canonical SMILES: CC(C(C)C)Nc1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H36N4O/c1-17(2)18(3)24-21-11-10-19(16-23-21)22(27)26-13-7-12-25(14-15-26)20-8-5-4-6-9-20/h10-11,16-18,20H,4-9,12-15H2,1-3H3,(H,23,24)
• InChIKey: BFUYLVNZAWYRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(3-methylbutan-2-yl)pyridin-2-amine
• IUPAC传统名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(3-methylbutan-2-yl)pyridin-2-amine
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-(1,2-dimethylpropyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.204397
• LogD (pH = 7.4): 1.8618038
• Log P: 3.4880295
• 摩尔折射率: 113.3729 cm^3
• 极化性: 42.938847 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.64
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4