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

• ChemBase编号: 400047
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H]1CN(C[C@@H]1O)C(C)C)CC
• Canonical SMILES: CCc1cc(N[C@H]2CN(C[C@@H]2O)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H27N5O/c1-6-13-7-16(22-17(18-13)11(4)12(5)20-22)19-14-8-21(10(2)3)9-15(14)23/h7,10,14-15,19,23H,6,8-9H2,1-5H3/t14-,15-/m0/s1
• InChIKey: UQSZPXOOZCRAMH-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1297104
• LogD (pH = 7.4): 0.62261534
• Log P: 1.7416741
• 摩尔折射率: 102.922 cm^3
• 极化性: 34.95783 Å^3
• 极化表面积: 65.69 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: 2
• Log P: 2.24
• LOG S: -2.42
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 4