2-methoxy-5-{1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 731733
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)C(c1n(ccn1)C)C(C)C
• Canonical SMILES: COc1ncc(cn1)c1c(ncn1C(c1nccn1C)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-15(2)19(21-23-10-11-27(21)3)28-14-26-18(16-8-6-5-7-9-16)20(28)17-12-24-22(29-4)25-13-17/h5-15,19H,1-4H3
• InChIKey: SEYSTERHIKHJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7302697
• LogD (pH = 7.4): 3.5826938
• Log P: 3.6354635
• 摩尔折射率: 112.0415 cm^3
• 极化性: 45.26915 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.6
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6