2-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 840563
• 分子式: C11H15N7OS
• 平均质量: 293.3481
• 单一同位素质量: 293.10587914
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H15N7OS/c1-3-9-13-6-8(7-14-9)10(19)12-4-5-20-11-15-16-17-18(11)2/h6-7H,3-5H2,1-2H3,(H,12,19)
• InChIKey: RSWKPXRLGBMGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.191557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4399564
• LogD (pH = 7.4): 0.4399682
• Log P: 0.43996897
• 摩尔折射率: 89.9497 cm^3
• 极化性: 28.263792 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.65
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6