methyl (2S,4R)-1-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}pyrrolidine-2-carboxylate

• ChemBase编号: 516154
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C15H19N5O3/c1-9-12(20-6-4-5-16-15(20)17-9)13(21)18-10-7-11(14(22)23-3)19(2)8-10/h4-6,10-11H,7-8H2,1-3H3,(H,18,21)/t10-,11+/m1/s1
• InChIKey: ZSSDXWOUJHQCHT-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.888731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7131084
• LogD (pH = 7.4): -1.274129
• Log P: -1.2643374
• 摩尔折射率: 84.4184 cm^3
• 极化性: 31.541769 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.08
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4