2-{4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}-N-ethylpyridine-3-carboxamide

• ChemBase编号: 676283
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCC(=O)N(CC1)CCN(C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-18-17(24)14-6-5-8-19-16(14)22-9-7-15(23)21(12-13-22)11-10-20(2)3/h5-6,8H,4,7,9-13H2,1-3H3,(H,18,24)
• InChIKey: KNVVKFGHISNIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}-N-ethylpyridine-3-carboxamide
• 别名: 2-{4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.212857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9045506
• LogD (pH = 7.4): -1.0097485
• Log P: 0.09172423
• 摩尔折射率: 95.8166 cm^3
• 极化性: 35.6818 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.83
• LOG S: -2.34
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6