N-[3-(2-methoxyphenyl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 794733
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c(nccc1c1ncccc1)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-24-18-10-3-2-7-15(18)8-6-13-21-19-22-14-11-17(23-19)16-9-4-5-12-20-16/h2-5,7,9-12,14H,6,8,13H2,1H3,(H,21,22,23)
• InChIKey: PQTDYNCQKCEIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7002218
• LogD (pH = 7.4): 3.7025552
• Log P: 3.702585
• Molar Refractivity: 95.5292 cm^3
• Polarizability: 37.329285 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.76
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7