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

• ChemBase编号: 440299
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: c1(nc2n(c1CNCCn1nc(cc1C)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(c1CNCCn1nc(cc1C)C)cc(cc2)Cl
• InChI: InChI=1S/C22H29ClN6O2/c1-14-9-15(2)29(26-14)8-7-24-10-19-21(25-20-6-5-18(23)13-28(19)20)22(30)27-11-16(3)31-17(4)12-27/h5-6,9,13,16-17,24H,7-8,10-12H2,1-4H3/t16-,17+
• InChIKey: NKPUJYLKZOBHJW-CALCHBBNSA-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)[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.722536
• LogD (pH = 7.4): 1.0120274
• Log P: 1.7009488
• 摩尔折射率: 133.0122 cm^3
• 极化性: 45.94826 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.69
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6