2-amino-6-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 843507
• 分子式: C13H18ClN7O
• 平均质量: 323.78132
• 单一同位素质量: 323.12613591
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(c2nc(nc(c2)O)N)CC1
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H18ClN7O/c1-8-12(14)9(19-18-8)7-20-2-4-21(5-3-20)10-6-11(22)17-13(15)16-10/h6H,2-5,7H2,1H3,(H,18,19)(H3,15,16,17,22)
• InChIKey: RVNSPPOCGNXGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.525405
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.089032
• LogD (pH = 7.4): 1.4178653
• Log P: 1.4241818
• 摩尔折射率: 88.0291 cm^3
• 极化性: 31.581352 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.52
• LOG S: -1.85
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3