2-{2-[2-(1-benzothiophen-2-yl)-1H-imidazol-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 519773
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)cc(n2)C)sc2c(c1)cccc2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1ccnc1c1cc2c(s1)cccc2
• InChI: InChI=1S/C18H16N4OS/c1-12-10-17(23)21-16(20-12)6-8-22-9-7-19-18(22)15-11-13-4-2-3-5-14(13)24-15/h2-5,7,9-11H,6,8H2,1H3,(H,20,21,23)
• InChIKey: WPNVOJSKOBJYEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.35289
• LogD (pH = 7.4): 2.5971532
• Log P: 2.6072836
• 摩尔折射率: 105.4444 cm^3
• 极化性: 37.370876 Å^3
• 极化表面积: 59.28 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.64
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4