ethyl 4-[2-(phenylamino)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase编号: 339285
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-19(26)24-10-8-16(9-11-24)22-17(25)14-12-20-18(21-13-14)23-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: LAWUPBIRJTZNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(phenylamino)pyrimidine-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(phenylamino)pyrimidine-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-anilino-5-pyrimidinyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.769744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4725577
• LogD (pH = 7.4): 1.4725614
• Log P: 1.4725631
• 摩尔折射率: 101.2241 cm^3
• 极化性: 38.048023 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.91
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6