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

• ChemBase编号: 835207
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(nc2n(c1CNCc1cc3c(nccc3)cc1)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)cccn3)ccs2
• InChI: InChI=1S/C23H25N5O2S/c1-15-13-27(14-16(2)30-15)22(29)21-20(28-8-9-31-23(28)26-21)12-24-11-17-5-6-19-18(10-17)4-3-7-25-19/h3-10,15-16,24H,11-14H2,1-2H3/t15-,16+
• InChIKey: LIDDYDQPWMFVNF-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)(quinolin-6-ylmethyl)amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09122965
• LogD (pH = 7.4): 1.8349928
• Log P: 2.452221
• 摩尔折射率: 131.5837 cm^3
• 极化性: 47.23318 Å^3
• 极化表面积: 71.76 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.02
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5