[(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 521938
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCN(CC3)CC)ncnc2oc(n1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C19H30N6O2/c1-3-16-22-17-18(20-13-21-19(17)27-16)25-10-14(15(11-25)12-26)9-24-7-5-23(4-2)6-8-24/h13-15,26H,3-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: OEEIQWFTTPJCQB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4750483
• LogD (pH = 7.4): -0.76565146
• Log P: 0.5480925
• 摩尔折射率: 105.8192 cm^3
• 极化性: 40.450752 Å^3
• 极化表面积: 81.76 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: 7
• 质子供体: 1
• Log P: -1.05
• LOG S: -0.03
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6