N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 643175
• 分子式: C13H17N7O2
• 平均质量: 303.31978
• 单一同位素质量: 303.14437282
• SMILES: c12c(N(Cc3n(cnn3)CCOC)C)ncnc1onc2C
• Canonical SMILES: COCCn1cnnc1CN(c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C13H17N7O2/c1-9-11-12(14-7-15-13(11)22-18-9)19(2)6-10-17-16-8-20(10)4-5-21-3/h7-8H,4-6H2,1-3H3
• InChIKey: IFIKBSVCAMTHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,3-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.47371653
• LogD (pH = 7.4): -0.47013506
• Log P: -0.4700892
• 摩尔折射率: 82.829 cm^3
• 极化性: 29.721695 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.68
• LOG S: -3.0
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6