N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 697767
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c(onc2C)ncn1)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-12-16-17(19-11-20-18(16)24-22-12)21-14-8-5-9-15(14)23-10-13-6-3-2-4-7-13/h2-4,6-7,11,14-15H,5,8-10H2,1H3,(H,19,20,21)/t14-,15-/m1/s1
• InChIKey: DEITZIUGYBSLJU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.54298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6421175
• LogD (pH = 7.4): 2.6465673
• Log P: 2.6466246
• 摩尔折射率: 92.6819 cm^3
• 极化性: 34.89217 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.55
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5