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

• ChemBase编号: 710917
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: c1(nc2n(c1CNCCc1nc(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(c1CNCCc1nc(C)cc(n1)C)ccs2
• InChI: InChI=1S/C21H28N6O2S/c1-13-9-14(2)24-18(23-13)5-6-22-10-17-19(25-21-27(17)7-8-30-21)20(28)26-11-15(3)29-16(4)12-26/h7-9,15-16,22H,5-6,10-12H2,1-4H3/t15-,16+
• InChIKey: GWSYZAPBAMZMQS-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)[2-(4,6-dimethylpyrimidin-2-yl)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-(4,6-dimethylpyrimidin-2-yl)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-(4,6-dimethyl-2-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2822449
• LogD (pH = 7.4): 0.4731424
• Log P: 1.3024828
• 摩尔折射率: 127.7198 cm^3
• 极化性: 44.174725 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -5.07
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6