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

• ChemBase编号: 391170
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n2c(nc1)cccc2)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H26N6O2S/c1-15-11-26(12-16(2)30-15)21(29)20-18(28-8-9-31-22(28)24-20)14-25(3)13-17-10-23-19-6-4-5-7-27(17)19/h4-10,15-16H,11-14H2,1-3H3/t15-,16+
• InChIKey: UHZJIQRKYWKIOF-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)({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09743628
• LogD (pH = 7.4): 1.2987658
• Log P: 1.3839189
• 摩尔折射率: 132.713 cm^3
• 极化性: 45.453922 Å^3
• 极化表面积: 67.38 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: 0
• Log P: 1.64
• LOG S: -2.93
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 5