2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 852772
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(nc(nc1N(Cc1n(ccn1)C)CCC)C)oc(n2)C
• Canonical SMILES: CCCN(c1nc(C)nc2c1nc(o2)C)Cc1nccn1C
• InChI: InChI=1S/C15H20N6O/c1-5-7-21(9-12-16-6-8-20(12)4)14-13-15(18-10(2)17-14)22-11(3)19-13/h6,8H,5,7,9H2,1-4H3
• InChIKey: NPIZFIKYWGGRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-propyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6709859
• LogD (pH = 7.4): 2.2247672
• Log P: 2.2428374
• 摩尔折射率: 84.2109 cm^3
• 极化性: 31.596455 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.9
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5