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

• ChemBase编号: 725051
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: n1c(c(cnc1N)C)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Nc1ncc(c(n1)NCCSCc1[nH]cnc1C)C
• InChI: InChI=1S/C12H18N6S/c1-8-5-15-12(13)18-11(8)14-3-4-19-6-10-9(2)16-7-17-10/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H3,13,14,15,18)
• InChIKey: SBLBGDRLCJIJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrimidine-2,4-diamine
• 别名: 5-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: 14.155296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3897729
• LogD (pH = 7.4): 0.41581878
• Log P: 0.6703107
• 摩尔折射率: 82.2827 cm^3
• 极化性: 29.350435 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 1.53
• LOG S: -2.05
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6