5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-ethyl-N-methylpyridin-2-amine

• ChemBase编号: 354087
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-3-22(2)19-11-10-17(16-21-19)20(25)24-13-7-12-23(14-15-24)18-8-5-4-6-9-18/h10-11,16,18H,3-9,12-15H2,1-2H3
• InChIKey: DDXFQHUYPVAXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-ethyl-N-methylpyridin-2-amine
• IUPAC传统名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-ethyl-N-methylpyridin-2-amine
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-ethyl-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44716534
• LogD (pH = 7.4): 1.1945373
• Log P: 2.819225
• 摩尔折射率: 104.1933 cm^3
• 极化性: 39.252525 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.33
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3