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

• ChemBase编号: 855457
• 分子式: C21H27ClN6O2
• 平均质量: 430.93108
• 单一同位素质量: 430.18840181
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCc1c[nH]nc1)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)CCc1c[nH]nc1
• InChI: InChI=1S/C21H27ClN6O2/c1-14-10-27(11-15(2)30-14)21(29)20-18(28-12-17(22)4-5-19(28)25-20)13-26(3)7-6-16-8-23-24-9-16/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3,(H,23,24)/t14-,15+
• InChIKey: HGZIMRKAUOEESH-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)[2-(1H-pyrazol-4-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)(methyl)[2-(1H-pyrazol-4-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-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64119816
• LogD (pH = 7.4): 1.1248457
• Log P: 1.8408027
• 摩尔折射率: 118.6283 cm^3
• 极化性: 44.27032 Å^3
• 极化表面积: 78.76 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: 1.74
• LOG S: -4.01
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 6