N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 552707
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12nc(oc1ncnc2NCc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C16H16N6O/c1-8-4-11-12(5-9(8)2)22-13(21-11)6-17-15-14-16(19-7-18-15)23-10(3)20-14/h4-5,7H,6H2,1-3H3,(H,21,22)(H,17,18,19)
• InChIKey: UEKHOOVSPVGRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 11.952085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6851417
• LogD (pH = 7.4): 2.0568578
• Log P: 2.064858
• 摩尔折射率: 87.2205 cm^3
• 极化性: 33.557625 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.58
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3