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

• ChemBase编号: 561047
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C(C)C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN(C(C)C)C)cc(cc2)Cl
• InChI: InChI=1S/C19H27ClN4O2/c1-12(2)22(5)11-16-18(21-17-7-6-15(20)10-24(16)17)19(25)23-8-13(3)26-14(4)9-23/h6-7,10,12-14H,8-9,11H2,1-5H3/t13-,14+
• InChIKey: PSPBDAGJENILDA-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.71
• LOG S: -3.42
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 104.7407 cm^3
• 极化性: 39.766346 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33736804
• LogD (pH = 7.4): 1.4369733
• Log P: 2.2968674