2-(ethylamino)-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 653178
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N1CCC(NC(=O)c2cnc(nc2)NCC)CC1)Nc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-2-20-18-21-12-14(13-22-18)17(26)23-16-8-10-25(11-9-16)19(27)24-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H,23,26)(H,24,27)(H,20,21,22)
• InChIKey: OZENJKRELVHFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.277741
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.79373366
• LogD (pH = 7.4): 0.7938217
• Log P: 0.79382336
• 摩尔折射率: 106.4399 cm^3
• 极化性: 38.47011 Å^3
• 极化表面积: 99.25 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: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.37
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5