N,3,6-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 649415
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c2c(nc(n1)C)onc2C)N(CCn1c(ncc1)C)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(CCn1ccnc1C)C)C
• InChI: InChI=1S/C14H18N6O/c1-9-12-13(16-10(2)17-14(12)21-18-9)19(4)7-8-20-6-5-15-11(20)3/h5-6H,7-8H2,1-4H3
• InChIKey: RMYIHPOIVPKSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N,3,6-trimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N,3,6-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47843307
• LogD (pH = 7.4): 1.3311917
• Log P: 1.5790261
• 摩尔折射率: 80.7838 cm^3
• 极化性: 29.689491 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -3.65
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4