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

• ChemBase编号: 606708
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N6/c1-17-14-18(2)26-22-20(17)21(24-16-25-22)23-8-9-27-10-12-28(13-11-27)15-19-6-4-3-5-7-19/h3-7,14,16H,8-13,15H2,1-2H3,(H,23,24,25,26)
• InChIKey: KQZAFJSOLRVELR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.27916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12016842
• LogD (pH = 7.4): 1.8944007
• Log P: 2.834659
• 摩尔折射率: 117.0382 cm^3
• 极化性: 43.985367 Å^3
• 极化表面积: 57.18 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.47
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6