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

• ChemBase编号: 581784
• 分子式: C13H20N6S
• 平均质量: 292.4031
• 单一同位素质量: 292.14701567
• SMILES: n1c(c(c(nc1N)CC)C)NCCSc1n(ccn1)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCSc1nccn1C
• InChI: InChI=1S/C13H20N6S/c1-4-10-9(2)11(18-12(14)17-10)15-6-8-20-13-16-5-7-19(13)3/h5,7H,4,6,8H2,1-3H3,(H3,14,15,17,18)
• InChIKey: GDCYNRNQKAGXPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.80594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33196202
• LogD (pH = 7.4): 1.7819632
• Log P: 2.2718673
• 摩尔折射率: 86.5115 cm^3
• 极化性: 31.11066 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.47
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6