6-methyl-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 732373
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCCSc1ccccn1)C
• InChI: InChI=1S/C17H18N4O2S2/c1-11-14(15(21-17(23)20-11)12-5-4-9-24-12)16(22)19-8-10-25-13-6-2-3-7-18-13/h2-7,9,15H,8,10H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: SMEDDELDIFLXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-2-oxo-N-[2-(pyridin-2-ylthio)ethyl]-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.518231
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.377348
• LogD (pH = 7.4): 1.3808714
• Log P: 1.3809196
• 摩尔折射率: 100.7327 cm^3
• 极化性: 38.08456 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6