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

• ChemBase编号: 756232
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(onc1CCNc1ncccn1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1onc(n1)CCNc1ncccn1
• InChI: InChI=1S/C13H17N5O/c1-2-5-10(4-1)12-17-11(18-19-12)6-9-16-13-14-7-3-8-15-13/h3,7-8,10H,1-2,4-6,9H2,(H,14,15,16)
• InChIKey: SLERJOALCXHRME-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]pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-2-amine
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.5538845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1509037
• LogD (pH = 7.4): 2.1543193
• Log P: 2.1543632
• 摩尔折射率: 73.3428 cm^3
• 极化性: 26.422342 Å^3
• 极化表面积: 76.73 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: 1.58
• LOG S: -3.38
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5