(3S,4S)-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 609534
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C[C@H](Nc2nc(nc(c2)C)CCC)[C@H](C1)O)C(C)C
• Canonical SMILES: CCCc1nc(N[C@H]2CN(C[C@@H]2O)C(C)C)cc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-5-6-14-16-11(4)7-15(18-14)17-12-8-19(10(2)3)9-13(12)20/h7,10,12-13,20H,5-6,8-9H2,1-4H3,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: HVHLGBKBFKVPHY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-isopropyl-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-isopropyl-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.177936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0698555
• LogD (pH = 7.4): 0.9142565
• Log P: 2.0247438
• 摩尔折射率: 82.5236 cm^3
• 极化性: 31.192413 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 3.03
• LOG S: -2.81
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5