N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 767003
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H19N3O3S/c1-10-8-11(2)18(15(20)17-10)7-6-16-14(19)13-5-4-12(21-13)9-22-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)
• InChIKey: INISJWWCMXWYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.9133005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60682374
• LogD (pH = 7.4): 0.6068237
• Log P: 0.6068238
• 摩尔折射率: 88.2531 cm^3
• 极化性: 32.52143 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.41
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6