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

• ChemBase编号: 595862
• 分子式: C19H25N5O2S2
• 平均质量: 419.5641
• 单一同位素质量: 419.14496707
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nc(cs1)C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1scc(n1)C
• InChI: InChI=1S/C19H25N5O2S2/c1-12-11-28-16(20-12)10-22(4)9-15-17(21-19-24(15)5-6-27-19)18(25)23-7-13(2)26-14(3)8-23/h5-6,11,13-14H,7-10H2,1-4H3/t13-,14+
• InChIKey: WXSPKIFYSXQKSF-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)(methyl)[(4-methyl-1,3-thiazol-2-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)(methyl)[(4-methyl-1,3-thiazol-2-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-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0595287
• LogD (pH = 7.4): 1.5299782
• Log P: 1.5409435
• 摩尔折射率: 122.084 cm^3
• 极化性: 42.078762 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5