6-ethyl-N4,5-dimethyl-N4-(1,3-thiazol-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 483511
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c1(nc(nc(c1C)CC)N)N(Cc1nccs1)C
• Canonical SMILES: CCc1nc(N)nc(c1C)N(Cc1nccs1)C
• InChI: InChI=1S/C12H17N5S/c1-4-9-8(2)11(16-12(13)15-9)17(3)7-10-14-5-6-18-10/h5-6H,4,7H2,1-3H3,(H2,13,15,16)
• InChIKey: XHVVPZHCRRHWNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.77819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6938894
• LogD (pH = 7.4): 2.0057423
• Log P: 2.4038568
• 摩尔折射率: 75.5184 cm^3
• 极化性: 27.256485 Å^3
• 极化表面积: 67.93 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: 1
• Log P: 2.73
• LOG S: -2.87
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4