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

• ChemBase编号: 640221
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(ccn1)C)C(Nc1nc(nc(c1)C)Nc1cc(O)ccc1)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1cc(C)nc(n1)Nc1cccc(c1)O)C
• InChI: InChI=1S/C19H24N6O/c1-12(2)17(18-20-8-9-25(18)4)23-16-10-13(3)21-19(24-16)22-14-6-5-7-15(26)11-14/h5-12,17,26H,1-4H3,(H2,21,22,23,24)
• InChIKey: GMXMERQLQTZZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8290733
• LogD (pH = 7.4): 3.3362296
• Log P: 3.4225929
• 摩尔折射率: 103.5148 cm^3
• 极化性: 38.30661 Å^3
• 极化表面积: 87.89 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: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -4.15
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 6