5,7-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 737669
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(ncnn1C)C(Nc1c2c(nc(cc2C)C)ncn1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H23N7/c1-10(2)6-13(17-20-9-21-24(17)5)23-16-14-11(3)7-12(4)22-15(14)18-8-19-16/h7-10,13H,6H2,1-5H3,(H,18,19,22,23)
• InChIKey: BMDWWJABWFRRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.988331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5967507
• LogD (pH = 7.4): 2.606155
• Log P: 2.6062763
• 摩尔折射率: 108.541 cm^3
• 极化性: 35.635616 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: 1.71
• LOG S: -3.03
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5