(2S,4S)-4-amino-N-ethyl-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 512237
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c(nc2n1cccn2)c1ccccc1)N
• InChI: InChI=1S/C20H24N6O/c1-2-22-19(27)16-11-15(21)12-25(16)13-17-18(14-7-4-3-5-8-14)24-20-23-9-6-10-26(17)20/h3-10,15-16H,2,11-13,21H2,1H3,(H,22,27)/t15-,16-/m0/s1
• InChIKey: DQKSFGHGBBNDDU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.504582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8260796
• LogD (pH = 7.4): -1.6266524
• Log P: 0.31646755
• 摩尔折射率: 105.7878 cm^3
• 极化性: 41.63279 Å^3
• 极化表面积: 88.55 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.55
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5