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

• ChemBase编号: 459037
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(onc2C)ncnc1NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNc2ncnc3c2c(C)no3)nc2c1CCCC2
• InChI: InChI=1S/C17H20N6O/c1-10-12-5-3-4-6-13(12)22-14(21-10)7-8-18-16-15-11(2)23-24-17(15)20-9-19-16/h9H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: CVWIALTXAWSMTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.315708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2029417
• LogD (pH = 7.4): 2.212041
• Log P: 2.2121575
• 摩尔折射率: 92.6803 cm^3
• 极化性: 33.96061 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.56
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4