N-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-ethylcyclopropanamine

• ChemBase编号: 577766
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C1CC1)CC)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCN(C1CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H27ClN4O2/c1-4-23(16-6-7-16)12-17-19(22-18-8-5-15(21)11-25(17)18)20(26)24-9-13(2)27-14(3)10-24/h5,8,11,13-14,16H,4,6-7,9-10,12H2,1-3H3/t13-,14+
• InChIKey: ZXPLIODQCSBPMR-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-ethylcyclopropanamine
• IUPAC传统名: N-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-ethylcyclopropanamine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-N-ethylcyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.096317194
• LogD (pH = 7.4): 1.6649458
• Log P: 2.345857
• 摩尔折射率: 107.5331 cm^3
• 极化性: 40.881744 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.53
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5