N-(2-ethylphenyl)-3-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propanamide

• ChemBase ID: 457291
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c12c(ncnc1CNCC2)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNc1ncnc2c1CCNC2
• InChI: InChI=1S/C18H23N5O/c1-2-13-5-3-4-6-15(13)23-17(24)8-10-20-18-14-7-9-19-11-16(14)21-12-22-18/h3-6,12,19H,2,7-11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: GFXRNELEBIPWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ylamino}propanamide
• Synonyms: N~1~-(2-ethylphenyl)-N~3~-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228686
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38410768
• LogD (pH = 7.4): 1.3323455
• Log P: 1.9039683
• Molar Refractivity: 97.9685 cm^3
• Polarizability: 35.837086 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -2.93
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6