methyl 4-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 549627
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H23N5O3/c1-3-20-19-21-12-15(13-22-19)17(25)24-10-8-23(9-11-24)16-6-4-14(5-7-16)18(26)27-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: FIZSSUKFDNHXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}benzoate
• 别名: methyl 4-(4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.320166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5976971
• LogD (pH = 7.4): 1.5978153
• Log P: 1.5978167
• 摩尔折射率: 105.0564 cm^3
• 极化性: 38.02524 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.45
• LOG S: -2.28
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6