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

• ChemBase编号: 803728
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1nc(ccn1)CN
• Canonical SMILES: NCc1ccnc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-8-6-18(7-9-19)12-16-5-4-11(10-15)17-12/h4-5H,6-10,15H2,1-3H3
• InChIKey: BVWVRMRCXCHFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(aminomethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(aminomethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• 别名: 4-(4-AMINOMETHYL-PYRIMIDIN-2-YL)-PIPERAZINE-1-CARBOXYLIC ACIDTERT-BUTYL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9172702
• LogD (pH = 7.4): -0.32426748
• Log P: 0.79107034
• 摩尔折射率: 80.7986 cm^3
• 极化性: 30.814386 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%