(4-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 846863
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CC1(CO)CCOCC1)C)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-9-15(21-16(18-12)13(2)14(3)19-21)20(4)10-17(11-22)5-7-23-8-6-17/h9,22H,5-8,10-11H2,1-4H3
• InChIKey: UPGYOSNVGZBJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[methyl(2,3,5-trimethylpyrazolo[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): 1.1451612
• LogD (pH = 7.4): 1.1454817
• Log P: 1.1454858
• 摩尔折射率: 101.146 cm^3
• 极化性: 34.13524 Å^3
• 极化表面积: 62.89 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.96
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 4