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

• ChemBase编号: 656254
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(nc(sc1C)C)C(Nc1nc(nc(c1CC)C)N)C
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C14H21N5S/c1-6-11-7(2)17-14(15)19-13(11)16-8(3)12-9(4)20-10(5)18-12/h8H,6H2,1-5H3,(H3,15,16,17,19)
• InChIKey: NNFZZTZDDXDLAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.549671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0737821
• LogD (pH = 7.4): 2.33011
• Log P: 2.858619
• 摩尔折射率: 85.3994 cm^3
• 极化性: 30.767088 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: 3.33
• LOG S: -3.9
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4