2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 760811
• 分子式: C12H13N7S
• 平均质量: 287.34352
• 单一同位素质量: 287.09531445
• SMILES: n1c(c2c(nc1C)nccc2)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1nc(NCCSc2cnn[nH]2)c2c(n1)nccc2
• InChI: InChI=1S/C12H13N7S/c1-8-16-11-9(3-2-4-13-11)12(17-8)14-5-6-20-10-7-15-19-18-10/h2-4,7H,5-6H2,1H3,(H,15,18,19)(H,13,14,16,17)
• InChIKey: WGNUKRSCAPQUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.563884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2461379
• LogD (pH = 7.4): 1.0313604
• Log P: 1.2498406
• 摩尔折射率: 81.6969 cm^3
• 极化性: 29.665634 Å^3
• 极化表面积: 92.27 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: 2
• Log P: 0.53
• LOG S: -2.99
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5