N-[2-(diethylamino)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 722792
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1ncnc2c1c(C)cc(n2)C)CC
• InChI: InChI=1S/C15H23N5/c1-5-20(6-2)8-7-16-14-13-11(3)9-12(4)19-15(13)18-10-17-14/h9-10H,5-8H2,1-4H3,(H,16,17,18,19)
• InChIKey: SWJUYWDVTROKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N'-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-N,N-diethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.279299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3333206
• LogD (pH = 7.4): 0.12511377
• Log P: 1.9766823
• 摩尔折射率: 85.8727 cm^3
• 极化性: 31.733957 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.89
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6