2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 776260
• 分子式: C13H14N6S2
• 平均质量: 318.42046
• 单一同位素质量: 318.07213648
• SMILES: s1c(nnc1C)SCCNc1nc(nc2c1cccn2)C
• Canonical SMILES: Cc1nc(NCCSc2nnc(s2)C)c2c(n1)nccc2
• InChI: InChI=1S/C13H14N6S2/c1-8-16-11-10(4-3-5-14-11)12(17-8)15-6-7-20-13-19-18-9(2)21-13/h3-5H,6-7H2,1-2H3,(H,14,15,16,17)
• InChIKey: ZYNVMPODSZZHDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.623602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8958274
• LogD (pH = 7.4): 1.8959018
• Log P: 1.8959028
• 摩尔折射率: 89.6444 cm^3
• 极化性: 32.439625 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5