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

• ChemBase编号: 319238
• 分子式: C21H25ClN6O2
• 平均质量: 428.9152
• 单一同位素质量: 428.17275175
• SMILES: c1(nc2n(c1CNCCc1nccnc1)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(c1CNCCc1cnccn1)cc(cc2)Cl
• InChI: InChI=1S/C21H25ClN6O2/c1-14-11-27(12-15(2)30-14)21(29)20-18(28-13-16(22)3-4-19(28)26-20)10-23-6-5-17-9-24-7-8-25-17/h3-4,7-9,13-15,23H,5-6,10-12H2,1-2H3/t14-,15+
• InChIKey: KIAOBQGQBQMSHK-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)[2-(pyrazin-2-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-(pyrazin-2-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-(2-pyrazinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9711847
• LogD (pH = 7.4): -0.26624373
• Log P: 0.7480493
• 摩尔折射率: 114.7546 cm^3
• 极化性: 43.83018 Å^3
• 极化表面积: 84.65 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: 0.95
• LOG S: -4.29
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6