3-{[4-methyl-6-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol

• ChemBase编号: 357125
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n12c(nnc1cccc2)CNc1nc(nc(c1)C)Nc1cc(O)ccc1
• Canonical SMILES: Cc1cc(NCc2nnc3n2cccc3)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C18H17N7O/c1-12-9-15(19-11-17-24-23-16-7-2-3-8-25(16)17)22-18(20-12)21-13-5-4-6-14(26)10-13/h2-10,26H,11H2,1H3,(H2,19,20,21,22)
• InChIKey: OCCKBXDSPDIBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-6-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-methyl-6-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol
• 别名: 3-({4-methyl-6-[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]pyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.63081
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5577836
• LogD (pH = 7.4): 1.6113576
• Log P: 1.6869793
• 摩尔折射率: 102.2684 cm^3
• 极化性: 36.29489 Å^3
• 极化表面积: 100.26 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 100.26 Å^2
• 可自由旋转的化学键: 5