4-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 399266
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(N2CCN(Cc3n(c4ccc(cc4)OC)ccn3)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H25N7O/c1-15-13-18(24-20(21)23-15)26-11-9-25(10-12-26)14-19-22-7-8-27(19)16-3-5-17(28-2)6-4-16/h3-8,13H,9-12,14H2,1-2H3,(H2,21,23,24)
• InChIKey: KDXFZAHSMXYRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5168472
• LogD (pH = 7.4): 1.2725323
• Log P: 1.9837195
• 摩尔折射率: 121.1036 cm^3
• 极化性: 41.774406 Å^3
• 极化表面积: 85.33 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.44
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5