N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 735152
• 分子式: C14H12N4O3S2
• 平均质量: 348.40008
• 单一同位素质量: 348.03508226
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H12N4O3S2/c19-11-8(6-16-14(21)18-11)3-4-15-12(20)9-7-23-13(17-9)10-2-1-5-22-10/h1-2,5-7H,3-4H2,(H,15,20)(H2,16,18,19,21)
• InChIKey: YPWJBVCMHUGTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.012735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9608369
• LogD (pH = 7.4): 0.9598042
• Log P: 0.9608502
• 摩尔折射率: 95.4558 cm^3
• 极化性: 32.55031 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 1.27
• LOG S: -2.83
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 5