5-methyl-6-{[(quinolin-5-yl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

• ChemBase ID: 3038
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c12c(nc(nc1ncc(c2C)CNc1cccc2c1cccn2)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)ncc(c2C)CNc1cccc2c1cccn2
• InChI: InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
• InChIKey: KMSATRJZEXNGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-{[(quinolin-5-yl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
• Synonyms: Sri-9439

Database IDs

• PubChem SID: 160966485; 46506145
• PubChem CID: 446752

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.059938
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8636951
• LogD (pH = 7.4): 2.0138314
• Log P: 2.0161135
• Molar Refractivity: 101.6456 cm^3
• Polarizability: 37.72128 Å^3
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.09
• LOG S: -4.09
• Solubility (Water): 2.67e-02 g/l

DETAILS

DrugBank - DB03351

Drug information: experimental