N3-[4-(pyridin-2-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 784113
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: n1c(nccc1c1ncccc1)NCCCNc1cnccc1
• Canonical SMILES: C(CNc1nccc(n1)c1ccccn1)CNc1cccnc1
• InChI: InChI=1S/C17H18N6/c1-2-9-20-15(6-1)16-7-12-22-17(23-16)21-11-4-10-19-14-5-3-8-18-13-14/h1-3,5-9,12-13,19H,4,10-11H2,(H,21,22,23)
• InChIKey: HUHWCHIZSHXRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[4-(pyridin-2-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-[4-(pyridin-2-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: 3-pyridinyl(3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}propyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2077788
• LogD (pH = 7.4): 1.5129207
• Log P: 1.5193396
• Molar Refractivity: 92.0887 cm^3
• Polarizability: 35.116066 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -2.79
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 7