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

• ChemBase编号: 375793
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C19H30N4O/c1-21(2)18-10-9-16(15-20-18)19(24)23-12-6-11-22(13-14-23)17-7-4-3-5-8-17/h9-10,15,17H,3-8,11-14H2,1-2H3
• InChIKey: ACPQGSAYJQYXBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80814236
• LogD (pH = 7.4): 0.8372291
• Log P: 2.4624171
• 摩尔折射率: 99.4447 cm^3
• 极化性: 37.41023 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2