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

• ChemBase编号: 416202
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c1(nc2n(c1CNCc1nn(c(c1)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(c1CNCc1nn(c(c1)C)C)ccs2
• InChI: InChI=1S/C19H26N6O2S/c1-12-7-15(22-23(12)4)8-20-9-16-17(21-19-25(16)5-6-28-19)18(26)24-10-13(2)27-14(3)11-24/h5-7,13-14,20H,8-11H2,1-4H3/t13-,14+
• InChIKey: DTYYDLANEHCPEC-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-3-yl)methyl]({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-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)[(1,5-dimethylpyrazol-3-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-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15087844
• LogD (pH = 7.4): 0.93591076
• Log P: 1.0034595
• 摩尔折射率: 131.1933 cm^3
• 极化性: 41.014057 Å^3
• 极化表面积: 76.69 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -4.7
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5