5,6-dimethyl-N4-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 682983
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c1(nc(nc(c1C)C)N)NC(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(Nc1nc(N)nc(c1C)C)C
• InChI: InChI=1S/C12H17N5S/c1-6-5-18-11(14-6)9(4)15-10-7(2)8(3)16-12(13)17-10/h5,9H,1-4H3,(H3,13,15,16,17)
• InChIKey: SVZBIBOBZBOSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N4-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5,6-dimethyl-N4-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5,6-dimethyl-N~4~-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.356293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.02309769
• LogD (pH = 7.4): 1.2176148
• Log P: 1.7681895
• 摩尔折射率: 75.7421 cm^3
• 极化性: 27.17559 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 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: -2.81
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3