(2S,4R)-4-amino-N,N-diethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 711960
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)n2c(nc1C)nccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)nc2n1cccn2)N)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-21(5-2)15(24)13-9-12(18)10-23(13)16(25)14-11(3)20-17-19-7-6-8-22(14)17/h6-8,12-13H,4-5,9-10,18H2,1-3H3/t12-,13+/m1/s1
• InChIKey: GWRLGEBMSNONKZ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.392143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5878677
• LogD (pH = 7.4): -3.3857105
• Log P: -1.6481583
• 摩尔折射率: 95.5895 cm^3
• 极化性: 35.6314 Å^3
• 极化表面积: 96.83 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.13
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 4