2-(4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyrimidine

• ChemBase编号: 636879
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: c1(c2n(ccn2)CCc2nc(sc2)c2ncccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H15N7S/c1-11-13(21-10-20-11)15-19-6-8-23(15)7-3-12-9-24-16(22-12)14-17-4-2-5-18-14/h2,4-6,8-10H,3,7H2,1H3,(H,20,21)
• InChIKey: GMGDVLJNVJDNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyrimidine
• IUPAC传统名: 2-(4-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyrimidine
• 别名: 5'-methyl-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.98

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.191567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87624127
• LogD (pH = 7.4): 1.4593807
• Log P: 1.4739274
• 摩尔折射率: 122.4739 cm^3
• 极化性: 34.730324 Å^3
• 极化表面积: 85.17 Å^2