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

• ChemBase编号: 327545
• 分子式: C19H26N6O2S2
• 平均质量: 434.57874
• 单一同位素质量: 434.1558661
• SMILES: c1(nc2n(c1CNCCSc1n(ccn1)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(c1CNCCSc1nccn1C)ccs2
• InChI: InChI=1S/C19H26N6O2S2/c1-13-11-24(12-14(2)27-13)17(26)16-15(25-7-9-29-19(25)22-16)10-20-5-8-28-18-21-4-6-23(18)3/h4,6-7,9,13-14,20H,5,8,10-12H2,1-3H3/t13-,14+
• InChIKey: OBDYUMSSCDKZFM-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl})amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0617028
• LogD (pH = 7.4): 0.7793515
• Log P: 1.5298017
• 摩尔折射率: 127.4257 cm^3
• 极化性: 44.1695 Å^3
• 极化表面积: 76.69 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: 1
• Log P: 1.21
• LOG S: -4.97
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7