N4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 413021
• 分子式: C11H16N6S
• 平均质量: 264.34994
• 单一同位素质量: 264.11571554
• SMILES: n1c(c(c(nc1N)C)C)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C11H16N6S/c1-4-8-16-17-9(18-8)5-13-10-6(2)7(3)14-11(12)15-10/h4-5H2,1-3H3,(H3,12,13,14,15)
• InChIKey: WDTWWXPGCPPGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.61573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78937316
• LogD (pH = 7.4): 0.44210646
• Log P: 1.0079089
• 摩尔折射率: 75.8471 cm^3
• 极化性: 26.350039 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.65
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4