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

• ChemBase编号: 610508
• 分子式: C12H13N7S
• 平均质量: 287.34352
• 单一同位素质量: 287.09531445
• SMILES: s1c(nnc1CCNc1nc(nc2c1cccn2)C)N
• Canonical SMILES: Cc1nc(NCCc2nnc(s2)N)c2c(n1)nccc2
• InChI: InChI=1S/C12H13N7S/c1-7-16-10-8(3-2-5-14-10)11(17-7)15-6-4-9-18-19-12(13)20-9/h2-3,5H,4,6H2,1H3,(H2,13,19)(H,14,15,16,17)
• InChIKey: YNIQWVWGEYVUHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973634
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.79845613
• LogD (pH = 7.4): 0.7985482
• Log P: 0.7985494
• 摩尔折射率: 81.492 cm^3
• 极化性: 28.669054 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -1.9
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 4