N-(2-methoxyethyl)-6-methyl-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 329530
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)nc2n1ccs2)Cc1cccnc1
• InChI: InChI=1S/C16H18N4O2S/c1-12-14(20-7-9-23-16(20)18-12)15(21)19(6-8-22-2)11-13-4-3-5-17-10-13/h3-5,7,9-10H,6,8,11H2,1-2H3
• InChIKey: FDMQNVJFUCVLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-methyl-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-6-methyl-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(2-methoxyethyl)-6-methyl-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52935684
• LogD (pH = 7.4): 0.60141987
• Log P: 0.60243964
• 摩尔折射率: 100.3524 cm^3
• 极化性: 33.372738 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.98
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6