3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase编号: 565836
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H22N4O4S/c1-10-9-11(2)17(13(19)15-10)7-5-12(18)14-6-8-16(3)22(4,20)21/h9H,5-8H2,1-4H3,(H,14,18)
• InChIKey: SFAFFHFJWIWYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.309964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0922756
• LogD (pH = 7.4): -2.0922754
• Log P: -2.0922754
• 摩尔折射率: 83.6653 cm^3
• 极化性: 32.278057 Å^3
• 极化表面积: 99.15 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.55
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 6