N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 844334
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C17H28N4O2/c1-13-10-14(2)19-17(23-4)15(13)11-18-16(22)12-21-7-5-6-20(3)8-9-21/h10H,5-9,11-12H2,1-4H3,(H,18,22)
• InChIKey: IUMRLPOPLDRWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.293788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4242537
• LogD (pH = 7.4): -0.660759
• Log P: 0.5803441
• 摩尔折射率: 92.5722 cm^3
• 极化性: 35.583473 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5