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

• ChemBase编号: 552350
• 分子式: C21H30N6O2S
• 平均质量: 430.5669
• 单一同位素质量: 430.21509523
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n(ccn1)C)C(C)C)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(c1CN(C(C)C)Cc1nccn1C)ccs2
• InChI: InChI=1S/C21H30N6O2S/c1-14(2)25(13-18-22-6-7-24(18)5)12-17-19(23-21-27(17)8-9-30-21)20(28)26-10-15(3)29-16(4)11-26/h6-9,14-16H,10-13H2,1-5H3/t15-,16+
• InChIKey: IJFSZVURZVWSNH-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)[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8522673
• LogD (pH = 7.4): 1.5953959
• Log P: 1.6293696
• 摩尔折射率: 129.303 cm^3
• 极化性: 44.76404 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.6
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5