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

• ChemBase编号: 682042
• 分子式: C10H15N7S
• 平均质量: 265.338
• 单一同位素质量: 265.11096452
• SMILES: c1(n(nnn1)C)SCCNc1ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)NCCSc1nnnn1C
• InChI: InChI=1S/C10H15N7S/c1-3-8-6-12-9(13-7-8)11-4-5-18-10-14-15-16-17(10)2/h6-7H,3-5H2,1-2H3,(H,11,12,13)
• InChIKey: HMGNHKGCMXZOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.056402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3912134
• LogD (pH = 7.4): 1.3932323
• Log P: 1.3932581
• 摩尔折射率: 86.5053 cm^3
• 极化性: 26.513325 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.46
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6