6-{[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 746995
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c1(c2n(Cc3cc(ncn3)O)ccn2)c(sc2c1cccc2)C
• Canonical SMILES: Oc1ncnc(c1)Cn1ccnc1c1c(C)sc2c1cccc2
• InChI: InChI=1S/C17H14N4OS/c1-11-16(13-4-2-3-5-14(13)23-11)17-18-6-7-21(17)9-12-8-15(22)20-10-19-12/h2-8,10H,9H2,1H3,(H,19,20,22)
• InChIKey: OIWBUQQLZUXBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 6-{[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl}pyrimidin-4-ol
• 别名: 6-{[2-(2-methyl-1-benzothien-3-yl)-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.323316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3559163
• LogD (pH = 7.4): 3.7870345
• Log P: 3.7984345
• 摩尔折射率: 100.4566 cm^3
• 极化性: 35.514297 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.74
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3