2-amino-6-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 518003
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCN(Cc3c(cc(n4nccc4)cc3)C)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H23N7O/c1-14-11-16(26-6-2-5-21-26)4-3-15(14)13-24-7-9-25(10-8-24)17-12-18(27)23-19(20)22-17/h2-6,11-12H,7-10,13H2,1H3,(H3,20,22,23,27)
• InChIKey: QWTJLSLJJBYKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol
• 别名: 2-amino-6-{4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.55271
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.81431085
• LogD (pH = 7.4): 2.5384855
• Log P: 3.0638218
• 摩尔折射率: 108.4708 cm^3
• 极化性: 39.85671 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.17
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4