6-methyl-2-{[2-oxo-2-(4-phenylazepan-1-yl)ethyl]sulfanyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 596917
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nc(SCC(=O)N2CCCC(CC2)c2ccccc2)[nH]c(=O)c1
• InChI: InChI=1S/C19H23N3O2S/c1-14-12-17(23)21-19(20-14)25-13-18(24)22-10-5-8-16(9-11-22)15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,20,21,23)
• InChIKey: DRRSWSFLBONBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-oxo-2-(4-phenylazepan-1-yl)ethyl]sulfanyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[2-oxo-2-(4-phenylazepan-1-yl)ethyl]sulfanyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[2-oxo-2-(4-phenylazepan-1-yl)ethyl]thio}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5894842
• LogD (pH = 7.4): 2.5710936
• Log P: 2.5897262
• 摩尔折射率: 102.3225 cm^3
• 极化性: 38.804924 Å^3
• 极化表面积: 61.77 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: 3.57
• LOG S: -4.86
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4