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

• ChemBase编号: 835213
• 分子式: C14H17N9
• 平均质量: 311.34508
• 单一同位素质量: 311.16069159
• SMILES: c1(nc([nH]n1)CNc1nc(nc(c1C)CC)N)c1nccnc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C14H17N9/c1-3-9-8(2)12(21-14(15)19-9)18-7-11-20-13(23-22-11)10-6-16-4-5-17-10/h4-6H,3,7H2,1-2H3,(H,20,22,23)(H3,15,18,19,21)
• InChIKey: KPTJDOCQDUISHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.355446
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.51157874
• LogD (pH = 7.4): 0.70305496
• Log P: 0.854186
• 摩尔折射率: 99.662 cm^3
• 极化性: 32.068436 Å^3
• 极化表面积: 131.18 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: 6
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.32
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 5