2-{4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl}-N-ethylpyridine-3-carboxamide

• ChemBase编号: 857211
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)C(=S)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H27N5OS/c1-4-22-20(27)18-6-5-11-23-19(18)25-12-14-26(15-13-25)21(28)16-7-9-17(10-8-16)24(2)3/h5-11H,4,12-15H2,1-3H3,(H,22,27)
• InChIKey: AOUAIKLEMFWRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl}-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl}-N-ethylpyridine-3-carboxamide
• 别名: 2-(4-{[4-(dimethylamino)phenyl]carbonothioyl}-1-piperazinyl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.211116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6559978
• LogD (pH = 7.4): 2.812954
• Log P: 2.815301
• 摩尔折射率: 120.7782 cm^3
• 极化性: 44.345722 Å^3
• 极化表面积: 51.71 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: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.87
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5