2-methyl-N-[1-(thiophen-2-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 588024
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c1(nc(nc2c1cccn2)C)NC(c1sccc1)CCC
• Canonical SMILES: CCCC(c1cccs1)Nc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C16H18N4S/c1-3-6-13(14-8-5-10-21-14)20-16-12-7-4-9-17-15(12)18-11(2)19-16/h4-5,7-10,13H,3,6H2,1-2H3,(H,17,18,19,20)
• InChIKey: KOEJGJOFGXOCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(thiophen-2-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[1-(thiophen-2-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[1-(2-thienyl)butyl]pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.227629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2402587
• LogD (pH = 7.4): 4.2403193
• Log P: 4.24032
• Molar Refractivity: 88.3944 cm^3
• Polarizability: 32.994053 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.71
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5