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

• ChemBase编号: 562727
• 分子式: C20H27N5O2S2
• 平均质量: 433.59068
• 单一同位素质量: 433.16061713
• SMILES: c1(nc2n(c1CNCc1nc(sc1)C(C)C)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(c1CNCc1csc(n1)C(C)C)ccs2
• InChI: InChI=1S/C20H27N5O2S2/c1-12(2)18-22-15(11-29-18)7-21-8-16-17(23-20-25(16)5-6-28-20)19(26)24-9-13(3)27-14(4)10-24/h5-6,11-14,21H,7-10H2,1-4H3/t13-,14+
• InChIKey: FACMZFZMHGUVDC-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)({[2-(propan-2-yl)-1,3-thiazol-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)[(2-isopropyl-1,3-thiazol-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-[(2-isopropyl-1,3-thiazol-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): 1.3835378
• LogD (pH = 7.4): 2.3524976
• Log P: 2.4014177
• 摩尔折射率: 125.9907 cm^3
• 极化性: 43.91016 Å^3
• 极化表面积: 71.76 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: 1.27
• LOG S: -5.09
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5