N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methylpropanamide

• ChemBase编号: 541187
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCn1c(=O)[nH]c(=O)cc1)C)C
• Canonical SMILES: CN(C(=O)CCn1ccc(=O)[nH]c1=O)C(c1nc(sc1C)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-9(14-10(2)23-11(3)16-14)18(4)13(21)6-8-19-7-5-12(20)17-15(19)22/h5,7,9H,6,8H2,1-4H3,(H,17,20,22)
• InChIKey: JSSACELPYFKITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methylpropanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methylpropanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52290976
• LogD (pH = 7.4): 0.52431536
• Log P: 0.5262182
• 摩尔折射率: 86.5553 cm^3
• 极化性: 32.803406 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.64
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5