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

• ChemBase编号: 431665
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1c(cncc1)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)Cc1ccncc1C
• InChI: InChI=1S/C21H27N5O2S/c1-14-9-22-6-5-17(14)12-24(4)13-18-19(23-21-26(18)7-8-29-21)20(27)25-10-15(2)28-16(3)11-25/h5-9,15-16H,10-13H2,1-4H3/t15-,16+
• InChIKey: ZPYIQGMUUKPJPN-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)(methyl)[(3-methylpyridin-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)(methyl)[(3-methylpyridin-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-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.480312
• LogD (pH = 7.4): 1.833654
• Log P: 1.973363
• 摩尔折射率: 125.8414 cm^3
• 极化性: 43.35377 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: 1.52
• LOG S: -2.34
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5