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

• ChemBase编号: 387488
• 分子式: C21H25ClN4O2S
• 平均质量: 432.9668
• 单一同位素质量: 432.13867474
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1sccc1)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1cccs1
• InChI: InChI=1S/C21H25ClN4O2S/c1-14-9-25(10-15(2)28-14)21(27)20-18(13-24(3)12-17-5-4-8-29-17)26-11-16(22)6-7-19(26)23-20/h4-8,11,14-15H,9-10,12-13H2,1-3H3/t14-,15+
• InChIKey: OUPWEEPSBROBKE-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)(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2343051
• LogD (pH = 7.4): 2.8432443
• Log P: 3.1608388
• 摩尔折射率: 117.0758 cm^3
• 极化性: 44.34475 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5