ethyl 4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 577100
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C15H23N5O3/c1-4-23-15(22)20-7-5-19(6-8-20)13(21)12-9-16-14(17-10-12)18-11(2)3/h9-11H,4-8H2,1-3H3,(H,16,17,18)
• InChIKey: NKLBCDGLMJFBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(isopropylamino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.868262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32270697
• LogD (pH = 7.4): 0.322787
• Log P: 0.32278803
• 摩尔折射率: 87.5948 cm^3
• 极化性: 32.18388 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: -0.76
• LOG S: -2.21
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5