N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 538776
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)cn2c(nc(c2)C)cc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1ccc2n(c1)cc(n2)C)C
• InChI: InChI=1S/C15H20N4O/c1-11-8-19-9-12(4-5-14(19)16-11)15(20)18-7-6-13(10-18)17(2)3/h4-5,8-9,13H,6-7,10H2,1-3H3
• InChIKey: OKOVLFYGAGJTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5907896
• LogD (pH = 7.4): -1.2907408
• Log P: 0.15575841
• 摩尔折射率: 79.9854 cm^3
• 极化性: 29.732853 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.27
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2