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

• ChemBase ID: 642364
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: n1c(nccc1c1ccncc1)NCCCn1ccc2c1cccc2
• Canonical SMILES: n1ccc(cc1)c1ccnc(n1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H19N5/c1-2-5-19-17(4-1)9-15-25(19)14-3-10-22-20-23-13-8-18(24-20)16-6-11-21-12-7-16/h1-2,4-9,11-13,15H,3,10,14H2,(H,22,23,24)
• InChIKey: KVAVFCDGDVDRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7382145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1776805
• LogD (pH = 7.4): 3.2005236
• Log P: 3.2008216
• Molar Refractivity: 100.407 cm^3
• Polarizability: 40.078304 Å^3
• Polar Surface Area: 55.63 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: 3.34
• LOG S: -4.81
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6