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

• ChemBase编号: 497057
• 分子式: C22H25N7O2S
• 平均质量: 451.5446
• 单一同位素质量: 451.17904408
• SMILES: c1(nc2n(c1CNCc1ccc(n3ncnc3)cc1)ccs2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCc1ccc(cc1)n1ncnc1)ccs2
• InChI: InChI=1S/C22H25N7O2S/c1-15-11-27(12-16(2)31-15)21(30)20-19(28-7-8-32-22(28)26-20)10-23-9-17-3-5-18(6-4-17)29-14-24-13-25-29/h3-8,13-16,23H,9-12H2,1-2H3/t15-,16+
• InChIKey: ULJZZHASEPMQHK-IYBDPMFKSA-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)({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({[4-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6310484
• LogD (pH = 7.4): 1.0913157
• Log P: 1.6938651
• 摩尔折射率: 135.1982 cm^3
• 极化性: 46.84259 Å^3
• 极化表面积: 89.58 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: 8
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.8
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 6