2-amino-6-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 690636
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O/c20-19-22-17(12-18(27)23-19)25-9-7-24(8-10-25)13-15-3-1-4-16(11-15)14-26-6-2-5-21-26/h1-6,11-12H,7-10,13-14H2,(H3,20,22,23,27)
• InChIKey: KZPLFPYHIQRMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol
• 别名: 2-amino-6-{4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552609
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7016518
• LogD (pH = 7.4): 2.3053207
• Log P: 2.616915
• 摩尔折射率: 118.5839 cm^3
• 极化性: 39.18267 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 2.09
• LOG S: -2.65
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5