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

• ChemBase编号: 617361
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(nc(cc1N(Cc1nc(c[nH]1)C)C)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H20N6O/c1-11-7-16(23(3)10-15-18-9-12(2)19-15)22-17(20-11)21-13-5-4-6-14(24)8-13/h4-9,24H,10H2,1-3H3,(H,18,19)(H,20,21,22)
• InChIKey: HGXNOZKZFHXXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630806
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.84813344
• LogD (pH = 7.4): 2.4272027
• Log P: 2.5092933
• 摩尔折射率: 93.9549 cm^3
• 极化性: 34.632084 Å^3
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.28
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5