6-methyl-N4-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 574633
• 分子式: C9H14N8S
• 平均质量: 266.32606
• 单一同位素质量: 266.10621349
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc(c1)C)N
• Canonical SMILES: Cc1cc(NCCSc2nnnn2C)nc(n1)N
• InChI: InChI=1S/C9H14N8S/c1-6-5-7(13-8(10)12-6)11-3-4-18-9-14-15-16-17(9)2/h5H,3-4H2,1-2H3,(H3,10,11,12,13)
• InChIKey: CRTYPKGSEUQHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.047895
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5301173
• LogD (pH = 7.4): -0.4613305
• Log P: 0.33216983
• 摩尔折射率: 86.4685 cm^3
• 极化性: 25.841566 Å^3
• 极化表面积: 107.43 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5