4-methyl-5-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentane-1,4-diol

• ChemBase编号: 369491
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(nc(cc1NCC(O)(CCCO)C)c1ccccc1)cc(n2)C
• Canonical SMILES: OCCCC(CNc1cc(nc2n1nc(c2)C)c1ccccc1)(O)C
• InChI: InChI=1S/C19H24N4O2/c1-14-11-18-21-16(15-7-4-3-5-8-15)12-17(23(18)22-14)20-13-19(2,25)9-6-10-24/h3-5,7-8,11-12,20,24-25H,6,9-10,13H2,1-2H3
• InChIKey: LIRZAEXWQKTZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentane-1,4-diol
• IUPAC传统名: 4-methyl-5-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentane-1,4-diol
• 别名: 4-methyl-5-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]pentane-1,4-diol

理论计算性质

JChem

• Acid pKa: 14.656634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9166257
• LogD (pH = 7.4): 1.9169456
• Log P: 1.9169497
• 摩尔折射率: 108.9794 cm^3
• 极化性: 38.524544 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 7