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

• ChemBase编号: 506175
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NC(C2CC2)C)cc1
• Canonical SMILES: CC(C1CC1)Nc1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-17(18-8-9-18)24-21-11-10-19(16-23-21)22(27)26-13-5-12-25(14-15-26)20-6-3-2-4-7-20/h10-11,16-18,20H,2-9,12-15H2,1H3,(H,23,24)
• InChIKey: UGTPMFUEBXAPQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25929692
• LogD (pH = 7.4): 1.3980815
• Log P: 3.0243037
• 摩尔折射率: 111.5707 cm^3
• 极化性: 42.207912 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: 3.67
• LOG S: -4.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5