N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 507082
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(ncnn1CC)C(Nc1c2c(nc(cc2C)C)ncn1)CC
• Canonical SMILES: CCC(c1ncnn1CC)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H21N7/c1-5-12(16-19-9-20-23(16)6-2)22-15-13-10(3)7-11(4)21-14(13)17-8-18-15/h7-9,12H,5-6H2,1-4H3,(H,17,18,21,22)
• InChIKey: BTRNIRFUAFRUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.0095825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2219708
• LogD (pH = 7.4): 2.2313752
• Log P: 2.2314966
• 摩尔折射率: 104.14 cm^3
• 极化性: 33.795 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: 1.36
• LOG S: -2.63
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5