methyl (2S,4R)-4-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 716974
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)n1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H22N6O2/c1-20(2)16-18-8-11(9-19-16)14-17-5-6-22(14)12-7-13(15(23)24-4)21(3)10-12/h5-6,8-9,12-13H,7,10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: AAMHGSJBZOUCNQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8810743
• LogD (pH = 7.4): 0.672897
• Log P: 0.76922166
• 摩尔折射率: 101.2347 cm^3
• 极化性: 34.911972 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.39
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5