(1S,2S)-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-phenylpropane-1,3-diol

• ChemBase编号: 359713
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(nc(cc1N[C@H]([C@H](c1ccccc1)O)CO)C(C)C)cc(n2)C
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)Nc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-12(2)15-10-18(23-17(20-15)9-13(3)22-23)21-16(11-24)19(25)14-7-5-4-6-8-14/h4-10,12,16,19,21,24-25H,11H2,1-3H3/t16-,19-/m0/s1
• InChIKey: DHVMMFHTWLFEFV-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-phenylpropane-1,3-diol
• IUPAC传统名: (1S,2S)-2-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-phenylpropane-1,3-diol
• 别名: (1S,2S)-2-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-phenyl-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 13.766844
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1847374
• LogD (pH = 7.4): 2.1851027
• Log P: 2.1851075
• 摩尔折射率: 108.1427 cm^3
• 极化性: 37.082302 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.24
• LOG S: -4.45
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6