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

• ChemBase编号: 819502
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nc(cc(n1)C)NCCCn1nncc1)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCCCn2nncc2)cc(n1)C
• InChI: InChI=1S/C16H19N7O/c1-12-10-15(17-6-3-8-23-9-7-18-22-23)21-16(19-12)20-13-4-2-5-14(24)11-13/h2,4-5,7,9-11,24H,3,6,8H2,1H3,(H2,17,19,20,21)
• InChIKey: BSPOKQWEXBHQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630899
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.7917515
• LogD (pH = 7.4): 1.8857821
• Log P: 1.9721526
• 摩尔折射率: 104.449 cm^3
• 极化性: 33.76376 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 7