5-ethyl-2,3-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 577498
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1[C@@H](N2CCOCC2)COC1)CC
• Canonical SMILES: CCc1cc(N[C@H]2COC[C@@H]2N2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H27N5O2/c1-4-14-9-17(23-18(19-14)12(2)13(3)21-23)20-15-10-25-11-16(15)22-5-7-24-8-6-22/h9,15-16,20H,4-8,10-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: JZCGGBDQPKIDJE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.66
• 极化表面积: 63.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.28

JChem

• 摩尔折射率: 107.5803 cm^3
• 极化性: 36.850365 Å^3
• 极化表面积: 63.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75537974
• LogD (pH = 7.4): 1.3750175
• Log P: 1.392917