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

• ChemBase编号: 833792
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c23-15(7-10-22-11-8-16(24)21-18(22)25)19-9-6-17-20-14(12-26-17)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,19,23)(H,21,24,25)
• InChIKey: GPEJKTTUYBBTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2265757
• LogD (pH = 7.4): 1.2247735
• Log P: 1.2266353
• 摩尔折射率: 96.9805 cm^3
• 极化性: 38.297127 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 7