2-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 332093
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(nc(nc2c1cccn2)C)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C14H17N7/c1-3-7-21-9-17-20-12(21)8-16-14-11-5-4-6-15-13(11)18-10(2)19-14/h4-6,9H,3,7-8H2,1-2H3,(H,15,16,18,19)
• InChIKey: CKCWYWZDOAXDEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.648476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9825951
• LogD (pH = 7.4): 0.98277396
• Log P: 0.9827763
• 摩尔折射率: 84.628 cm^3
• 极化性: 30.20243 Å^3
• 极化表面积: 81.41 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: 0.16
• LOG S: -2.51
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5