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

• ChemBase编号: 842714
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: c1(nc2n(c1CNCc1nc3n(c1)c(ccc3)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(c1CNCc1cn3c(n1)cccc3C)ccs2
• InChI: InChI=1S/C22H26N6O2S/c1-14-5-4-6-19-24-17(13-28(14)19)9-23-10-18-20(25-22-27(18)7-8-31-22)21(29)26-11-15(2)30-16(3)12-26/h4-8,13,15-16,23H,9-12H2,1-3H3/t15-,16+
• InChIKey: QQFURZHLIXYSGY-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)({5-methylimidazo[1,2-a]pyridin-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)({5-methylimidazo[1,2-a]pyridin-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-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04465669
• LogD (pH = 7.4): 1.2401426
• Log P: 1.361903
• 摩尔折射率: 132.1683 cm^3
• 极化性: 45.378925 Å^3
• 极化表面积: 76.17 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: 1.06
• LOG S: -5.1
• 极化表面积: 76.17 Å^2
• 可自由旋转的化学键: 5