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

• ChemBase编号: 620308
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c(nc(n1)C)NCc1nc3c(c(n1)C)CCCC3)c(no2)C
• Canonical SMILES: Cc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)onc2C
• InChI: InChI=1S/C17H20N6O/c1-9-12-6-4-5-7-13(12)22-14(19-9)8-18-16-15-10(2)23-24-17(15)21-11(3)20-16/h4-8H2,1-3H3,(H,18,20,21)
• InChIKey: OIWIMOOCKDRMOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6214118
• LogD (pH = 7.4): 2.6215718
• Log P: 2.621574
• 摩尔折射率: 92.6053 cm^3
• 极化性: 33.95705 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: 2.05
• LOG S: -4.36
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3