(3R,4S)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}oxolan-3-ol

• ChemBase编号: 582078
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1nc(ncc1)CC)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccnc(n1)CC
• InChI: InChI=1S/C13H21N3O2/c1-3-13-14-6-5-10(15-13)7-16(4-2)11-8-18-9-12(11)17/h5-6,11-12,17H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: GHSBKCKYFVGUCQ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}oxolan-3-ol
• 别名: (3R*,4S*)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3619749
• LogD (pH = 7.4): 0.7158568
• Log P: 0.7814524
• 摩尔折射率: 69.4499 cm^3
• 极化性: 27.14885 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: 0.0
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5