({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 792001
• 分子式: C21H30N6O2S
• 平均质量: 430.5669
• 单一同位素质量: 430.21509523
• SMILES: c1(nc2n(c1CNCc1c(n(nc1C)CC)C)ccs2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H30N6O2S/c1-6-27-16(5)17(15(4)24-27)9-22-10-18-19(23-21-26(18)7-8-30-21)20(28)25-11-13(2)29-14(3)12-25/h7-8,13-14,22H,6,9-12H2,1-5H3/t13-,14+
• InChIKey: ZXUGUTXRCVQDCK-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56879
• LogD (pH = 7.4): 1.0575746
• Log P: 1.4101657
• 摩尔折射率: 141.0556 cm^3
• 极化性: 44.602264 Å^3
• 极化表面积: 76.69 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: 1
• Log P: 1.04
• LOG S: -4.97
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5