ethyl 2-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)acetate

• ChemBase编号: 817112
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(cc(ncn1)N(CC)C)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncnc(c1)N(CC)C
• InChI: InChI=1S/C15H25N5O2/c1-4-18(3)13-10-14(17-12-16-13)20-8-6-19(7-9-20)11-15(21)22-5-2/h10,12H,4-9,11H2,1-3H3
• InChIKey: PXEUAPBXCCWMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)acetate
• IUPAC传统名: ethyl 2-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)acetate
• 别名: ethyl (4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34957972
• LogD (pH = 7.4): 1.5599581
• Log P: 1.6393511
• 摩尔折射率: 88.6075 cm^3
• 极化性: 32.647907 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7