N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 561445
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c(onc1CCNc1c2c(onc2C)ncn1)C1CCCC1
• Canonical SMILES: Cc1noc2c1c(NCCc1noc(n1)C1CCCC1)ncn2
• InChI: InChI=1S/C15H18N6O2/c1-9-12-13(17-8-18-15(12)23-20-9)16-7-6-11-19-14(22-21-11)10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,16,17,18)
• InChIKey: JGORPTDDSWSYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.310555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2218273
• LogD (pH = 7.4): 2.2266505
• Log P: 2.2267125
• 摩尔折射率: 86.0241 cm^3
• 极化性: 31.07182 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.15
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5