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

• ChemBase编号: 521736
• 分子式: C20H25ClN6O2
• 平均质量: 416.9045
• 单一同位素质量: 416.17275175
• SMILES: c1(nc2n(c1CNCCc1c[nH]nc1)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(c1CNCCc1c[nH]nc1)cc(cc2)Cl
• InChI: InChI=1S/C20H25ClN6O2/c1-13-10-26(11-14(2)29-13)20(28)19-17(9-22-6-5-15-7-23-24-8-15)27-12-16(21)3-4-18(27)25-19/h3-4,7-8,12-14,22H,5-6,9-11H2,1-2H3,(H,23,24)/t13-,14+
• InChIKey: SSRMMMWWOOQWSB-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)[2-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -4.4
• 极化表面积: 87.55 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.520314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4293032
• LogD (pH = 7.4): 0.19907257
• Log P: 1.4577547
• 摩尔折射率: 113.3336 cm^3
• 极化性: 42.43648 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6