ethyl 4-[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 793128
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c(N2CCN(C3CCN(C(=O)OCC)CC3)CC2)ncc(c1N)C#N
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C17H25N7O2/c1-2-26-17(25)24-5-3-14(4-6-24)22-7-9-23(10-8-22)16-20-12-13(11-18)15(19)21-16/h12,14H,2-10H2,1H3,(H2,19,20,21)
• InChIKey: TYLZAAOBANOXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4406909
• LogD (pH = 7.4): 0.1901739
• Log P: 0.53511226
• 摩尔折射率: 99.977 cm^3
• 极化性: 36.772755 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.46
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4