4-[2-(dimethylamino)ethyl]-1-(2,6-dimethylpyridine-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 471855
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: CN(CCN1CCN(CCC1=O)C(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-13-11-15(12-14(2)18-13)17(23)21-6-5-16(22)20(9-10-21)8-7-19(3)4/h11-12H,5-10H2,1-4H3
• InChIKey: AWRUOMMPZOABNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-1-(2,6-dimethylpyridine-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(dimethylamino)ethyl]-1-(2,6-dimethylpyridine-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-[2-(dimethylamino)ethyl]-1-(2,6-dimethylisonicotinoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4085758
• LogD (pH = 7.4): -1.5815096
• Log P: -0.48116872
• 摩尔折射率: 90.4056 cm^3
• 极化性: 34.381695 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.45
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4