6-(2-aminoethyl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 861783
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1c(onc1c1cnccc1)C(Nc1ncnc(c1)CCN)C
• Canonical SMILES: NCCc1ncnc(c1)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H17N7O/c1-10(20-13-7-12(4-5-16)18-9-19-13)15-21-14(22-23-15)11-3-2-6-17-8-11/h2-3,6-10H,4-5,16H2,1H3,(H,18,19,20)
• InChIKey: JTCMZLVPSNKGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.826264
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1997616
• LogD (pH = 7.4): -1.14276
• Log P: 0.98320705
• 摩尔折射率: 98.184 cm^3
• 极化性: 32.58624 Å^3
• 极化表面积: 115.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.16
• 极化表面积: 115.64 Å^2
• 可自由旋转的化学键: 6