2-[(oxolan-2-ylmethyl)amino]pyrimidine-5-carbaldehyde

• ChemBase编号: 307947
• 分子式: C10H13N3O2
• 平均质量: 207.22912
• 单一同位素质量: 207.10077667
• SMILES: c1(ncc(cn1)C=O)NCC1OCCC1
• Canonical SMILES: O=Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C10H13N3O2/c14-7-8-4-11-10(12-5-8)13-6-9-2-1-3-15-9/h4-5,7,9H,1-3,6H2,(H,11,12,13)
• InChIKey: LRUPLPRMHCXMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(oxolan-2-ylmethyl)amino]pyrimidine-5-carbaldehyde
• IUPAC传统名: 2-[(oxolan-2-ylmethyl)amino]pyrimidine-5-carbaldehyde
• 别名: 2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidine-5-carbaldehyde

登记号

• CAS号: 959239-06-6
• MDL号: MFCD09864455

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33222774
• LogD (pH = 7.4): 0.33238882
• Log P: 0.33239096
• 摩尔折射率: 57.7008 cm^3
• 极化性: 20.788548 Å^3
• 极化表面积: 64.11 Å^2