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

• ChemBase编号: 504470
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(cc(n1)C)N(Cc1n(ccn1)CC)C)c1c(O)cccc1
• Canonical SMILES: CCn1ccnc1CN(c1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C18H21N5O/c1-4-23-10-9-19-17(23)12-22(3)16-11-13(2)20-18(21-16)14-7-5-6-8-15(14)24/h5-11,24H,4,12H2,1-3H3
• InChIKey: WYZUOIWZFKYTFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3652563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6346958
• LogD (pH = 7.4): 3.0882618
• Log P: 3.2247818
• 摩尔折射率: 105.9876 cm^3
• 极化性: 36.011257 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 3.04
• LOG S: -2.31
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5