N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 478637
• Molecular Formular: C20H21N5
• Molecular Mass: 331.41424
• Monoisotopic Mass: 331.1796957
• SMILES: n1c(nccc1c1ncccc1)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H21N5/c1-2-8-19-16(6-1)10-15-25(19)14-5-12-22-20-23-13-9-18(24-20)17-7-3-4-11-21-17/h1-4,6-9,11,13H,5,10,12,14-15H2,(H,22,23,24)
• InChIKey: UPVPGYOFLFKNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3521113
• LogD (pH = 7.4): 3.4113603
• Log P: 3.412166
• Molar Refractivity: 101.79 cm^3
• Polarizability: 38.913574 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.83
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6