N3-(4-methylpyrimidin-2-yl)-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 337890
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: c1(nc(ccn1)C)NCCCNc1cnccc1
• Canonical SMILES: Cc1ccnc(n1)NCCCNc1cccnc1
• InChI: InChI=1S/C13H17N5/c1-11-5-9-17-13(18-11)16-8-3-7-15-12-4-2-6-14-10-12/h2,4-6,9-10,15H,3,7-8H2,1H3,(H,16,17,18)
• InChIKey: RTQKCGIMWXNXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(4-methylpyrimidin-2-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-(4-methylpyrimidin-2-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: (4-methylpyrimidin-2-yl)[3-(pyridin-3-ylamino)propyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.016018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11225818
• LogD (pH = 7.4): 0.44270256
• Log P: 0.4494561
• Molar Refractivity: 74.4449 cm^3
• Polarizability: 26.8015 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -1.33
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6