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

• ChemBase编号: 495046
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(n(ccn1)CCc1[nH]c(=O)cc(n1)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H18N4OS/c1-12-11-16(22)20-15(19-12)7-9-21-10-8-18-17(21)13-3-5-14(23-2)6-4-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,20,22)
• InChIKey: HMAOERJWJMUQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7628123
• LogD (pH = 7.4): 2.335517
• Log P: 2.3627698
• 摩尔折射率: 105.0791 cm^3
• 极化性: 36.066593 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.51
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5