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

• ChemBase编号: 489548
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: n1c(c(c(nc1N)C)CC)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: CCc1c(NCCSCc2[nH]cnc2C)nc(nc1C)N
• InChI: InChI=1S/C14H22N6S/c1-4-11-9(2)19-14(15)20-13(11)16-5-6-21-7-12-10(3)17-8-18-12/h8H,4-7H2,1-3H3,(H,17,18)(H3,15,16,19,20)
• InChIKey: ZGHXSOHEJFQFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3337288
• LogD (pH = 7.4): 0.6208962
• Log P: 1.2462496
• 摩尔折射率: 91.4752 cm^3
• 极化性: 32.94886 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.14
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7