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

• ChemBase编号: 591583
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1c(n[nH]c1CCNc1ncnc(c1)OC)c1cnccc1
• Canonical SMILES: COc1ncnc(c1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H15N7O/c1-22-13-7-12(17-9-18-13)16-6-4-11-19-14(21-20-11)10-3-2-5-15-8-10/h2-3,5,7-9H,4,6H2,1H3,(H,16,17,18)(H,19,20,21)
• InChIKey: GEVJFUKQWPCETA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497417
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3404505
• LogD (pH = 7.4): 1.4369271
• Log P: 1.4417003
• 摩尔折射率: 94.761 cm^3
• 极化性: 30.715656 Å^3
• 极化表面积: 101.5 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: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.76
• 极化表面积: 101.5 Å^2
• 可自由旋转的化学键: 6