4,6-dimethyl-1-(2-{[4-(methylsulfanyl)butan-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 454685
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(CCSC)C
• Canonical SMILES: CSCCC(NCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C13H23N3OS/c1-10(5-8-18-4)14-6-7-16-12(3)9-11(2)15-13(16)17/h9-10,14H,5-8H2,1-4H3
• InChIKey: KFRWUVQPINAMSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0564122
• LogD (pH = 7.4): -0.86616325
• Log P: 1.0958254
• 摩尔折射率: 79.2516 cm^3
• 极化性: 30.224773 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.36
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7