5-[({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 732982
• 分子式: C11H11N7S
• 平均质量: 273.31694
• 单一同位素质量: 273.07966439
• SMILES: s1c(nnc1CNc1nc(nc2c1cccn2)C)N
• Canonical SMILES: Cc1nc(NCc2nnc(s2)N)c2c(n1)nccc2
• InChI: InChI=1S/C11H11N7S/c1-6-15-9-7(3-2-4-13-9)10(16-6)14-5-8-17-18-11(12)19-8/h2-4H,5H2,1H3,(H2,12,18)(H,13,14,15,16)
• InChIKey: GTSZPNSBLMPTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.124327
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6077032
• LogD (pH = 7.4): 0.6077681
• Log P: 0.607769
• 摩尔折射率: 76.7926 cm^3
• 极化性: 26.916557 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.43
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3