N-methyl-6-phenyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 325143
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: n12c(C(=O)N(Cc3ncncc3)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C18H15N5OS/c1-22(9-14-7-8-19-12-20-14)17(24)16-11-25-18-21-15(10-23(16)18)13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3
• InChIKey: BGDVMLNWNKUJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-phenyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-6-phenyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-6-phenyl-N-(4-pyrimidinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9251361
• LogD (pH = 7.4): 1.9267342
• Log P: 1.9267546
• 摩尔折射率: 107.7806 cm^3
• 极化性: 37.2471 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.92
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4