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

• ChemBase编号: 708716
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNc1c2c(nc(n1)C)onc2C
• Canonical SMILES: Cc1nc(NCc2nc3c(n2C(C)C)cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C18H20N6O/c1-10(2)24-14-8-6-5-7-13(14)22-15(24)9-19-17-16-11(3)23-25-18(16)21-12(4)20-17/h5-8,10H,9H2,1-4H3,(H,19,20,21)
• InChIKey: NEBTVDIMZYVFLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9797928
• LogD (pH = 7.4): 3.0642214
• Log P: 3.06542
• 摩尔折射率: 97.082 cm^3
• 极化性: 37.242813 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.82
• LOG S: -5.76
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4