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

• ChemBase编号: 470355
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(nc2n(c1CNCc1cc3cc([nH]c3cc1)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(c1CNCc1ccc3c(c1)cc([nH]3)C)ccs2
• InChI: InChI=1S/C23H27N5O2S/c1-14-8-18-9-17(4-5-19(18)25-14)10-24-11-20-21(26-23-28(20)6-7-31-23)22(29)27-12-15(2)30-16(3)13-27/h4-9,15-16,24-25H,10-13H2,1-3H3/t15-,16+
• InChIKey: HTJBCZZEJJYLPV-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-methyl-1H-indol-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)[(2-methyl-1H-indol-5-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-[(2-methyl-1H-indol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.587662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23250669
• LogD (pH = 7.4): 1.9593906
• Log P: 2.5928895
• 摩尔折射率: 133.8986 cm^3
• 极化性: 47.583397 Å^3
• 极化表面积: 74.66 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.75
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5