N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 313397
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12=NCCn1c(cs2)CNC(=O)c1c(nc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)NCc1csc2=NCCn12
• InChI: InChI=1S/C18H17N5OS/c1-12-15(10-20-16(22-12)13-5-3-2-4-6-13)17(24)21-9-14-11-25-18-19-7-8-23(14)18/h2-6,10-11H,7-9H2,1H3,(H,21,24)
• InChIKey: NLPDNDOHOXMIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Log P: 1.7881054
• 摩尔折射率: 111.0125 cm^3
• 极化性: 37.71685 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.5373745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2354352
• LogD (pH = 7.4): 1.7741635

Provided by Chembridge

• Log P: 1.53
• LOG S: -3.07
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1