2-[(3S,4R)-4-amino-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 738965
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n2c(nc(c1)CCC)ccn2)N1C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)c1cc(CCC)nc2n1ncc2
• InChI: InChI=1S/C15H23N5O/c1-2-3-12-8-15(20-14(18-12)4-6-17-20)19-9-11(5-7-21)13(16)10-19/h4,6,8,11,13,21H,2-3,5,7,9-10,16H2,1H3/t11-,13-/m0/s1
• InChIKey: XLUJDHDYUZGFSG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl]ethanol
• 别名: 2-[(3S*,4R*)-4-amino-1-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.960601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.229587
• LogD (pH = 7.4): -1.3495175
• Log P: 0.76521385
• 摩尔折射率: 92.7374 cm^3
• 极化性: 31.437572 Å^3
• 极化表面积: 79.68 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: 2
• Log P: 0.33
• LOG S: -0.58
• 极化表面积: 79.68 Å^2
• 可自由旋转的化学键: 5