4-(pyridin-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 655270
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: n1c(noc1CNc1nc(c2cnccc2)ccn1)Cc1sccc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N6OS/c1-3-12(10-18-6-1)14-5-7-19-17(21-14)20-11-16-22-15(23-24-16)9-13-4-2-8-25-13/h1-8,10H,9,11H2,(H,19,20,21)
• InChIKey: RMZCTTLWDNFATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrimidinamine

理论计算性质

Provided by Chembridge

• Log P: 1.83
• LOG S: -3.65
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 96.2613 cm^3
• 极化性: 36.288933 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.986234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9093335
• LogD (pH = 7.4): 2.9350834
• Log P: 2.9354224