4-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 730641
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(N2CCN(Cc3c(n4nccc4)ccc(c3)OC)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)c1cc(C)nc(n1)N)n1cccn1
• InChI: InChI=1S/C20H25N7O/c1-15-12-19(24-20(21)23-15)26-10-8-25(9-11-26)14-16-13-17(28-2)4-5-18(16)27-7-3-6-22-27/h3-7,12-13H,8-11,14H2,1-2H3,(H2,21,23,24)
• InChIKey: WLFDZAHUYSCRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-{4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]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): -1.3962826
• LogD (pH = 7.4): 1.284312
• Log P: 2.233207
• 摩尔折射率: 112.1899 cm^3
• 极化性: 41.765213 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: 2.39
• LOG S: -3.0
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5