6-methyl-N4-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidine-2,4-diamine

• ChemBase编号: 842662
• 分子式: C12H17N5S2
• 平均质量: 295.42688
• 单一同位素质量: 295.09253757
• SMILES: n1c(nc(cc1NCCc1nc(sc1)CSC)C)N
• Canonical SMILES: CSCc1scc(n1)CCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C12H17N5S2/c1-8-5-10(17-12(13)15-8)14-4-3-9-6-19-11(16-9)7-18-2/h5-6H,3-4,7H2,1-2H3,(H3,13,14,15,17)
• InChIKey: UPIDAUITVDPYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.048546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3264744
• LogD (pH = 7.4): 0.7399433
• Log P: 1.5365913
• 摩尔折射率: 83.3866 cm^3
• 极化性: 30.317907 Å^3
• 极化表面积: 76.72 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: 2.74
• LOG S: -2.97
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6