({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 839642
• 分子式: C21H27ClN6O2
• 平均质量: 430.93108
• 单一同位素质量: 430.18840181
• SMILES: c1(nc2n(c1CNCc1nn(c(c1)C)C)cc(cc2)Cl)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(c1CNCc1nn(c(c1)C)C)cc(cc2)Cl
• InChI: InChI=1S/C21H27ClN6O2/c1-13-7-17(25-26(13)4)8-23-9-18-20(24-19-6-5-16(22)12-28(18)19)21(29)27-10-14(2)30-15(3)11-27/h5-7,12,14-15,23H,8-11H2,1-4H3/t14-,15+
• InChIKey: ISXKCHPICNIEAJ-GASCZTMLSA-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)[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(1,5-dimethylpyrazol-3-yl)methyl]amine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29465488
• LogD (pH = 7.4): 1.4842823
• Log P: 1.5738028
• 摩尔折射率: 128.4221 cm^3
• 极化性: 44.188843 Å^3
• 极化表面积: 76.69 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: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -5.34
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5