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

• ChemBase编号: 543265
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: c1(c2c(onc2C)ncn1)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C12H12N6O/c1-7(9-3-4-13-5-14-9)17-11-10-8(2)18-19-12(10)16-6-15-11/h3-7H,1-2H3,(H,15,16,17)
• InChIKey: LHIKCIFPKHBUJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44609404
• LogD (pH = 7.4): 0.4503707
• Log P: 0.4504255
• 摩尔折射率: 70.792 cm^3
• 极化性: 25.803976 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.6
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3