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

• ChemBase编号: 634192
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c1(nc2n(c1CNCc1nc(cc(n1)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(c1CNCc1nc(C)cc(n1)C)ccs2
• InChI: InChI=1S/C20H26N6O2S/c1-12-7-13(2)23-17(22-12)9-21-8-16-18(24-20-26(16)5-6-29-20)19(27)25-10-14(3)28-15(4)11-25/h5-7,14-15,21H,8-11H2,1-4H3/t14-,15+
• InChIKey: VRPZRJFMBFTHSI-GASCZTMLSA-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)[(4,6-dimethylpyrimidin-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)[(4,6-dimethylpyrimidin-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-[(4,6-dimethyl-2-pyrimidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7051195
• LogD (pH = 7.4): 1.103303
• Log P: 1.1117026
• 摩尔折射率: 123.0204 cm^3
• 极化性: 42.41368 Å^3
• 极化表面积: 84.65 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: 0.04
• LOG S: -4.67
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5