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

• ChemBase编号: 468380
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1cn(nc1)C)CC)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H29ClN6O2/c1-5-27(12-17-8-24-26(4)11-17)14-19-21(25-20-7-6-18(23)13-29(19)20)22(30)28-9-15(2)31-16(3)10-28/h6-8,11,13,15-16H,5,9-10,12,14H2,1-4H3/t15-,16+
• InChIKey: CUUMDVMSZHNTIF-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)(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49072608
• LogD (pH = 7.4): 1.8772552
• Log P: 2.0326254
• 摩尔折射率: 133.8379 cm^3
• 极化性: 46.099213 Å^3
• 极化表面积: 67.9 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: 0
• Log P: 2.18
• LOG S: -3.54
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5