(3R,4R)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-3-ol

• ChemBase编号: 624634
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H]1[C@H](O)CNCC1)CC
• Canonical SMILES: CCc1cc(N[C@@H]2CCNC[C@H]2O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5O/c1-4-11-7-14(18-12-5-6-16-8-13(12)21)20-15(17-11)9(2)10(3)19-20/h7,12-13,16,18,21H,4-6,8H2,1-3H3/t12-,13-/m1/s1
• InChIKey: CIFKXQZFXXHHOP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-3-ol
• 别名: (3R*,4R*)-4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.226469
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5030901
• LogD (pH = 7.4): -1.2958041
• Log P: 0.6452028
• 摩尔折射率: 93.3253 cm^3
• 极化性: 31.279306 Å^3
• 极化表面积: 74.48 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: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -1.41
• 极化表面积: 74.48 Å^2
• 可自由旋转的化学键: 3