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

• ChemBase编号: 728732
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCN(CC)CC
• Canonical SMILES: CCN(CCCNc1ncnc2c1c(C)cc(n2)C)CC
• InChI: InChI=1S/C16H25N5/c1-5-21(6-2)9-7-8-17-15-14-12(3)10-13(4)20-16(14)19-11-18-15/h10-11H,5-9H2,1-4H3,(H,17,18,19,20)
• InChIKey: UCYHOPAOBKCTGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.084112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4283539
• LogD (pH = 7.4): -0.45839506
• Log P: 2.036642
• 摩尔折射率: 90.7381 cm^3
• 极化性: 33.5787 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.27
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7