2-[(3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]propane-1,3-diol

• ChemBase编号: 479105
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(C[C@@H]([C@@H](Nc2nc(ncc2C)C)C1)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C(C)C)Nc1nc(C)ncc1C)CO
• InChI: InChI=1S/C16H28N4O2/c1-10(2)14-6-20(13(8-21)9-22)7-15(14)19-16-11(3)5-17-12(4)18-16/h5,10,13-15,21-22H,6-9H2,1-4H3,(H,17,18,19)/t14-,15+/m1/s1
• InChIKey: FWZAGJXZOPCKHZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[(3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-4-isopropylpyrrolidin-1-yl]propane-1,3-diol
• 别名: 2-{(3R*,4S*)-3-[(2,5-dimethyl-4-pyrimidinyl)amino]-4-isopropyl-1-pyrrolidinyl}-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 14.738246
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4464915
• LogD (pH = 7.4): -0.23246992
• Log P: 1.0851382
• 摩尔折射率: 89.3017 cm^3
• 极化性: 33.66365 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.49
• LOG S: -2.57
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6