N3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 419389
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(N2CCC(CC2)NCCCNc2cnccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCCNc1cccnc1
• InChI: InChI=1S/C19H28N6/c1-15-13-16(2)24-19(23-15)25-11-6-17(7-12-25)21-9-4-10-22-18-5-3-8-20-14-18/h3,5,8,13-14,17,21-22H,4,6-7,9-12H2,1-2H3
• InChIKey: KZCLUOBLAQCTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7954843
• LogD (pH = 7.4): -1.850823
• Log P: 0.85985017
• Molar Refractivity: 103.4276 cm^3
• Polarizability: 38.573402 Å^3
• Polar Surface Area: 65.97 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: 1.58
• LOG S: -2.02
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7