(3S,4S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 626239
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N(C)C)nc(nc(c1CC)C)N
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@@H]([C@H](C1)O)N(C)C)N
• InChI: InChI=1S/C13H23N5O/c1-5-9-8(2)15-13(14)16-12(9)18-6-10(17(3)4)11(19)7-18/h10-11,19H,5-7H2,1-4H3,(H2,14,15,16)/t10-,11-/m0/s1
• InChIKey: QJAZVTBOINKCGO-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.169076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6812887
• LogD (pH = 7.4): -0.6732374
• Log P: 0.9680088
• 摩尔折射率: 78.0273 cm^3
• 极化性: 28.65799 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.22
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3