3-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 684208
• 分子式: C14H12N8O
• 平均质量: 308.29808
• 单一同位素质量: 308.11340704
• SMILES: n1c(n[nH]c1CNc1c2c(onc2C)ncn1)c1ccncc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C14H12N8O/c1-8-11-13(17-7-18-14(11)23-22-8)16-6-10-19-12(21-20-10)9-2-4-15-5-3-9/h2-5,7H,6H2,1H3,(H,16,17,18)(H,19,20,21)
• InChIKey: XDHQTCUPUBQBLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7664256
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.92590404
• LogD (pH = 7.4): 0.7835354
• Log P: 0.93376184
• 摩尔折射率: 95.5987 cm^3
• 极化性: 31.056885 Å^3
• 极化表面积: 118.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.83
• 极化表面积: 118.3 Å^2
• 可自由旋转的化学键: 4