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

• ChemBase ID: 718526
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1(ccc2c1cccc2)CCCNc1ncncc1
• Canonical SMILES: n1ccc(nc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C15H16N4/c1-2-5-14-13(4-1)7-11-19(14)10-3-8-17-15-6-9-16-12-18-15/h1-2,4-7,9,11-12H,3,8,10H2,(H,16,17,18)
• InChIKey: GYLFKLJOEBGVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.064499
• LogD (pH = 7.4): 2.2970493
• Log P: 2.3010898
• Molar Refractivity: 78.1672 cm^3
• Polarizability: 29.955187 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -3.02
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5