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

• ChemBase编号: 498795
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(nc(nc1N(CCCc1n(ccn1)C)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(N(CCCc2nccn2C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C15H20N6O/c1-10-17-14(13-15(18-10)22-11(2)19-13)21(4)8-5-6-12-16-7-9-20(12)3/h7,9H,5-6,8H2,1-4H3
• InChIKey: VKVMQKCPABPMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[3-(1-methylimidazol-2-yl)propyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)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): 0.7880025
• LogD (pH = 7.4): 1.6655223
• Log P: 1.8649243
• 摩尔折射率: 84.3927 cm^3
• 极化性: 31.522745 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: -0.28
• LOG S: -4.17
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5