ethyl 4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 603573
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-2-26-18(25)23-10-8-22(9-11-23)16(24)14-12-19-17(20-13-14)21-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,19,20,21)
• InChIKey: WLUPHFVHPMQLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(2-anilino-5-pyrimidinyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.810723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5165474
• LogD (pH = 7.4): 1.516551
• Log P: 1.5165527
• 摩尔折射率: 96.7198 cm^3
• 极化性: 36.214085 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.15
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5