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

• ChemBase编号: 682263
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(c(nc(n1)C)NCc1c(cc3c(c1)CCC3)OC)c(no2)C
• Canonical SMILES: COc1cc2CCCc2cc1CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H20N4O2/c1-10-16-17(20-11(2)21-18(16)24-22-10)19-9-14-7-12-5-4-6-13(12)8-15(14)23-3/h7-8H,4-6,9H2,1-3H3,(H,19,20,21)
• InChIKey: QFSBYKIETVBWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.292477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3298593
• LogD (pH = 7.4): 3.3300169
• Log P: 3.3300188
• 摩尔折射率: 94.1248 cm^3
• 极化性: 34.64386 Å^3
• 极化表面积: 73.07 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: 3.04
• LOG S: -5.29
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4