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

• ChemBase编号: 556639
• 分子式: C11H15N5S
• 平均质量: 249.3353
• 单一同位素质量: 249.10481651
• SMILES: n1c(c(cnc1N)C)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNc1nc(N)ncc1C
• InChI: InChI=1S/C11H15N5S/c1-3-8-6-17-9(15-8)5-13-10-7(2)4-14-11(12)16-10/h4,6H,3,5H2,1-2H3,(H3,12,13,14,16)
• InChIKey: ZDKWCTLAVPXBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.472473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50647
• LogD (pH = 7.4): 1.5823368
• Log P: 1.7685909
• 摩尔折射率: 71.2836 cm^3
• 极化性: 25.41748 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: 2.69
• LOG S: -2.3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4