3-{[4-methyl-6-({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)pyrimidin-2-yl]amino}phenol

• ChemBase编号: 372313
• 分子式: C18H17N9O
• 平均质量: 375.38728
• 单一同位素质量: 375.15560621
• SMILES: c1(nc([nH]n1)CNc1nc(nc(c1)C)Nc1cc(O)ccc1)c1nccnc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2[nH]nc(n2)c2cnccn2)cc(n1)C
• InChI: InChI=1S/C18H17N9O/c1-11-7-15(25-18(22-11)23-12-3-2-4-13(28)8-12)21-10-16-24-17(27-26-16)14-9-19-5-6-20-14/h2-9,28H,10H2,1H3,(H,24,26,27)(H2,21,22,23,25)
• InChIKey: QDZWWXJQLTTYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-6-({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)pyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-methyl-6-({[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)pyrimidin-2-yl]amino}phenol
• 别名: 3-[(4-methyl-6-{[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]amino}pyrimidin-2-yl)amino]phenol

理论计算性质

JChem

• Acid pKa: 8.241489
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.73678476
• LogD (pH = 7.4): 1.7303075
• Log P: 1.6737564
• 摩尔折射率: 115.7606 cm^3
• 极化性: 38.654728 Å^3
• 极化表面积: 137.42 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: 4
• Log P: 0.93
• LOG S: -3.08
• 极化表面积: 137.42 Å^2
• 可自由旋转的化学键: 6