methyl 2-{4-[4-(ethylamino)pyrimidin-2-yl]-2-oxopiperazin-1-yl}acetate

• ChemBase编号: 569140
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(nc(ccn1)NCC)N1CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(C(=O)C1)CC(=O)OC
• InChI: InChI=1S/C13H19N5O3/c1-3-14-10-4-5-15-13(16-10)18-7-6-17(11(19)8-18)9-12(20)21-2/h4-5H,3,6-9H2,1-2H3,(H,14,15,16)
• InChIKey: AVBMOTSBMLKQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[4-(ethylamino)pyrimidin-2-yl]-2-oxopiperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[4-(ethylamino)pyrimidin-2-yl]-2-oxopiperazin-1-yl}acetate
• 别名: methyl {4-[4-(ethylamino)pyrimidin-2-yl]-2-oxopiperazin-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 18.352783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3379806
• LogD (pH = 7.4): -0.29215774
• Log P: -0.1686458
• 摩尔折射率: 78.9377 cm^3
• 极化性: 28.73151 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: 1.43
• LOG S: -2.56
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6