4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 705921
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H24N4O2/c1-18-15-12-14(6-7-19-15)17(23)21-9-3-8-20(10-11-21)16(22)13-4-2-5-13/h6-7,12-13H,2-5,8-11H2,1H3,(H,18,19)
• InChIKey: RFNRZSUTOYLNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-N-methylpyridin-2-amine
• IUPAC传统名: 4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-N-methylpyridin-2-amine
• 别名: 4-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39032033
• LogD (pH = 7.4): 0.47789174
• Log P: 0.47914
• 摩尔折射率: 90.4671 cm^3
• 极化性: 33.43055 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.48
• LOG S: -1.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3