2-methyl-N4-{3-[(pyridin-3-yl)amino]propyl}pyrimidine-4,6-diamine

• ChemBase ID: 705497
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1c(nc(cc1NCCCNc1cnccc1)N)C
• Canonical SMILES: Nc1cc(NCCCNc2cccnc2)nc(n1)C
• InChI: InChI=1S/C13H18N6/c1-10-18-12(14)8-13(19-10)17-7-3-6-16-11-4-2-5-15-9-11/h2,4-5,8-9,16H,3,6-7H2,1H3,(H3,14,17,18,19)
• InChIKey: JZBJIRCABIQRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N4-{3-[(pyridin-3-yl)amino]propyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-methyl-N4-[3-(pyridin-3-ylamino)propyl]pyrimidine-4,6-diamine
• Synonyms: 2-methyl-N-[3-(pyridin-3-ylamino)propyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.002267
• LogD (pH = 7.4): -0.3141398
• Log P: 0.7740013
• Molar Refractivity: 79.8592 cm^3
• Polarizability: 27.937502 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.67
• LOG S: -0.9
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6