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

• ChemBase编号: 688545
• 分子式: C22H26ClN5O2
• 平均质量: 427.92714
• 单一同位素质量: 427.17750278
• SMILES: c1(nc2n(c1CNCCc1cnccc1)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(c1CNCCc1cccnc1)cc(cc2)Cl
• InChI: InChI=1S/C22H26ClN5O2/c1-15-12-27(13-16(2)30-15)22(29)21-19(28-14-18(23)5-6-20(28)26-21)11-25-9-7-17-4-3-8-24-10-17/h3-6,8,10,14-16,25H,7,9,11-13H2,1-2H3/t15-,16+
• InChIKey: QFNHHAPPWFLGIF-IYBDPMFKSA-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-(pyridin-3-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-(pyridin-3-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-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.955594
• LogD (pH = 7.4): 0.67849255
• Log P: 1.9358983
• 摩尔折射率: 117.4893 cm^3
• 极化性: 44.700165 Å^3
• 极化表面积: 71.76 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.75
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6