3,6-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 446501
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12c(c(nc(n1)C)NC(c1ncnn1C)CC(C)C)c(no2)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C15H21N7O/c1-8(2)6-11(14-16-7-17-22(14)5)20-13-12-9(3)21-23-15(12)19-10(4)18-13/h7-8,11H,6H2,1-5H3,(H,18,19,20)
• InChIKey: JFRCEJYNRVKBGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1054697
• LogD (pH = 7.4): 2.1056488
• Log P: 2.1056511
• 摩尔折射率: 100.3524 cm^3
• 极化性: 32.57019 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.56
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5