2-(4-methyl-1,4-diazepan-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 847621
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(CC(=O)NCCNc2nccc(c2)C)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C16H27N5O/c1-14-4-5-17-15(12-14)18-6-7-19-16(22)13-21-9-3-8-20(2)10-11-21/h4-5,12H,3,6-11,13H2,1-2H3,(H,17,18)(H,19,22)
• InChIKey: VAYAPOLANUFSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.632589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2010646
• LogD (pH = 7.4): -1.398285
• Log P: 0.15667103
• 摩尔折射率: 91.1877 cm^3
• 极化性: 34.28083 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.29
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6