4-(pyridin-2-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidin-2-amine

• ChemBase ID: 525955
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(nc(c2ncccc2)ccn1)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N5/c1-2-3-8-16(15-7-6-11-20-14-15)23-19-22-13-10-18(24-19)17-9-4-5-12-21-17/h4-7,9-14,16H,2-3,8H2,1H3,(H,22,23,24)
• InChIKey: JIBMVAOWQFJUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-[1-(3-pyridinyl)pentyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6666565
• LogD (pH = 7.4): 3.7366054
• Log P: 3.7375886
• Molar Refractivity: 95.6979 cm^3
• Polarizability: 37.67919 Å^3
• Polar Surface Area: 63.59 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: 2.86
• LOG S: -2.89
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 7