N2-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 620398
• Molecular Formular: C15H16N6
• Molecular Mass: 280.32774
• Monoisotopic Mass: 280.14364454
• SMILES: n1c(c2c(nc1C)nccc2)NCCNc1cnccc1
• Canonical SMILES: Cc1nc(NCCNc2cccnc2)c2c(n1)nccc2
• InChI: InChI=1S/C15H16N6/c1-11-20-14-13(5-3-7-18-14)15(21-11)19-9-8-17-12-4-2-6-16-10-12/h2-7,10,17H,8-9H2,1H3,(H,18,19,20,21)
• InChIKey: JIGVTNRYOJWQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: (2-methylpyrido[2,3-d]pyrimidin-4-yl)[2-(pyridin-3-ylamino)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.386312
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1175596
• LogD (pH = 7.4): 1.3915869
• Log P: 1.3970122
• Molar Refractivity: 85.474 cm^3
• Polarizability: 30.90479 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -2.42
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5