(3S,4S)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 646950
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(nc(cc1N1C[C@@H]([C@H](C1)O)OC(C)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C15H26N4O2/c1-6-11-7-14(17-15(16-11)18(4)5)19-8-12(20)13(9-19)21-10(2)3/h7,10,12-13,20H,6,8-9H2,1-5H3/t12-,13-/m0/s1
• InChIKey: IZNQFTHPURYCQY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.7733555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68256086
• LogD (pH = 7.4): 2.0061085
• Log P: 2.3552873
• 摩尔折射率: 84.932 cm^3
• 极化性: 31.589651 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.61
• LOG S: -3.58
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5