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

• ChemBase编号: 352453
• 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(CCn1nccc1)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)CCn1cccn1
• InChI: InChI=1S/C22H29ClN6O2/c1-4-26(10-11-28-9-5-8-24-28)15-19-21(25-20-7-6-18(23)14-29(19)20)22(30)27-12-16(2)31-17(3)13-27/h5-9,14,16-17H,4,10-13,15H2,1-3H3/t16-,17+
• InChIKey: KIYLCTKVRGYZBP-CALCHBBNSA-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)[2-(1H-pyrazol-1-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)(ethyl)[2-(pyrazol-1-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]-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.032318525
• LogD (pH = 7.4): 1.7035857
• Log P: 2.1098733
• 摩尔折射率: 133.3143 cm^3
• 极化性: 46.10306 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.65
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6