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

• ChemBase编号: 596396
• 分子式: C24H29ClN4O2
• 平均质量: 440.96566
• 单一同位素质量: 440.19790387
• SMILES: c1(nc2n(c1CNCCc1ccc(cc1)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(c1CNCCc1ccc(cc1)C)cc(cc2)Cl
• InChI: InChI=1S/C24H29ClN4O2/c1-16-4-6-19(7-5-16)10-11-26-12-21-23(27-22-9-8-20(25)15-29(21)22)24(30)28-13-17(2)31-18(3)14-28/h4-9,15,17-18,26H,10-14H2,1-3H3/t17-,18+
• InChIKey: HKHCLEJGYOBRFQ-HDICACEKSA-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-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6934674
• LogD (pH = 7.4): 2.248401
• Log P: 3.6669922
• 摩尔折射率: 124.6874 cm^3
• 极化性: 47.346527 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.03
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6