2,5-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 426737
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(nc(nc2NCc2nc3c(c(n2)C)CCCC3)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H20N6O/c1-9-12-6-4-5-7-13(12)23-14(19-9)8-18-16-15-17(21-10(2)20-16)24-11(3)22-15/h4-8H2,1-3H3,(H,18,20,21)
• InChIKey: GQQUPLJZJHSXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 13.981509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5528793
• LogD (pH = 7.4): 2.5528958
• Log P: 2.552896
• 摩尔折射率: 91.3499 cm^3
• 极化性: 33.954777 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: 1.78
• LOG S: -4.36
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3