(2S,4R)-N-ethyl-4-{imidazo[1,2-a]pyrimidine-2-amido}-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 686531
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: c1(nc2n(c1)cccn2)C(=O)N[C@@H]1C[C@H](N(C(=O)COC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COC)NC(=O)c1nc2n(c1)cccn2
• InChI: InChI=1S/C17H22N6O4/c1-3-18-16(26)13-7-11(8-23(13)14(24)10-27-2)20-15(25)12-9-22-6-4-5-19-17(22)21-12/h4-6,9,11,13H,3,7-8,10H2,1-2H3,(H,18,26)(H,20,25)/t11-,13+/m1/s1
• InChIKey: LEIODLSFUAPVMC-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-{imidazo[1,2-a]pyrimidine-2-amido}-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-{imidazo[1,2-a]pyrimidine-2-amido}-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.395562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2494502
• LogD (pH = 7.4): -2.2494385
• Log P: -2.2494383
• 摩尔折射率: 97.0004 cm^3
• 极化性: 36.189392 Å^3
• 极化表面积: 117.93 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: 6
• 质子供体: 2
• Log P: -1.42
• LOG S: -2.03
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 6