N-methyl-5-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 645022
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c1(c(n2c(n1)scc2)CN(CCN1CCOCC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)CCN1CCOCC1
• InChI: InChI=1S/C23H31N5O2S/c1-25(10-11-27-12-15-30-16-13-27)18-20-21(24-23-28(20)14-17-31-23)22(29)26(2)9-8-19-6-4-3-5-7-19/h3-7,14,17H,8-13,15-16,18H2,1-2H3
• InChIKey: ODVFDVRZIYXQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({methyl[2-(4-morpholinyl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.097794816
• LogD (pH = 7.4): 1.7625645
• Log P: 2.1517699
• 摩尔折射率: 136.8936 cm^3
• 极化性: 47.68191 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -0.71
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9