(3S,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 665683
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N1(c2nc(ncc2CC)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]([C@H](C1)O)OC(C)C)C
• InChI: InChI=1S/C14H23N3O2/c1-5-11-6-15-10(4)16-14(11)17-7-12(18)13(8-17)19-9(2)3/h6,9,12-13,18H,5,7-8H2,1-4H3/t12-,13-/m0/s1
• InChIKey: VPUZIMHTUBIVRY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5771847
• LogD (pH = 7.4): 2.1827683
• Log P: 2.200711
• 摩尔折射率: 75.6056 cm^3
• 极化性: 28.529583 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 2.21
• LOG S: -3.02
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4