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

• ChemBase编号: 640500
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n12c(nc(cc1N(CC1(CO)CCOCC1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-12-19-22-18(17-6-4-3-5-7-17)13-20(25(19)23-16)24(2)14-21(15-26)8-10-27-11-9-21/h3-7,12-13,26H,8-11,14-15H2,1-2H3
• InChIKey: MTIRZJNYRKVUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[methyl(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.533449
• LogD (pH = 7.4): 2.5337658
• Log P: 2.5337698
• 摩尔折射率: 116.2775 cm^3
• 极化性: 41.552895 Å^3
• 极化表面积: 62.89 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 5