5-ethyl-N4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 735737
• 分子式: C10H15N7S
• 平均质量: 265.338
• 单一同位素质量: 265.11096452
• SMILES: n1c(c(cnc1N)CC)NCCSc1ncn[nH]1
• Canonical SMILES: CCc1cnc(nc1NCCSc1ncn[nH]1)N
• InChI: InChI=1S/C10H15N7S/c1-2-7-5-13-9(11)16-8(7)12-3-4-18-10-14-6-15-17-10/h5-6H,2-4H2,1H3,(H,14,15,17)(H3,11,12,13,16)
• InChIKey: BZWROUWWCAUOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 7.6016808
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.1272021
• LogD (pH = 7.4): 0.9214227
• Log P: 0.89073473
• 摩尔折射率: 76.9041 cm^3
• 极化性: 26.734533 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -1.64
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6