5-ethyl-N4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 494767
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(NC(c2nc(sc2)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1NC(c1csc(n1)C)C)N
• InChI: InChI=1S/C12H17N5S/c1-4-9-5-14-12(13)17-11(9)15-7(2)10-6-18-8(3)16-10/h5-7H,4H2,1-3H3,(H3,13,14,15,17)
• InChIKey: VIHDYUMBAKOPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.370651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8425516
• LogD (pH = 7.4): 1.9151207
• Log P: 2.081388
• 摩尔折射率: 75.7516 cm^3
• 极化性: 27.250313 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.76
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4