N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 733891
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(nc2c1cccn2)C)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)Nc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H20N4O2S/c1-4-16(13-7-9-14(10-8-13)25(3,23)24)22-18-15-6-5-11-19-17(15)20-12(2)21-18/h5-11,16H,4H2,1-3H3,(H,19,20,21,22)
• InChIKey: IQXKPNRQPJWXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.75972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7655501
• LogD (pH = 7.4): 2.765612
• Log P: 2.7656126
• 摩尔折射率: 100.9071 cm^3
• 极化性: 38.4765 Å^3
• 极化表面积: 84.84 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: 0.92
• LOG S: -3.65
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 5