tert-butyl 4-[5-(2-aminoethyl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 803876
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C(Cc1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C)N
• Canonical SMILES: NCCc1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-15(2,3)22-14(21)20-8-6-19(7-9-20)13-17-10-12(4-5-16)11-18-13/h10-11H,4-9,16H2,1-3H3
• InChIKey: VIWZPMSUFNICFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[5-(2-aminoethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[5-(2-aminoethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• 别名: 2-(2-[4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]PYRIMIDIN-5-YL)ETHANAMINE

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0066876
• LogD (pH = 7.4): -1.2354063
• Log P: 0.99825966
• 摩尔折射率: 86.0758 cm^3
• 极化性: 32.576725 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%