N-[1-(4-methoxyphenyl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 327535
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC(c1ccc(cc1)OC)CC
• Canonical SMILES: CCC(c1ccc(cc1)OC)Nc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-3-19(15-4-6-17(28-2)7-5-15)25-22-18-10-13-24-14-20(18)26-21(27-22)16-8-11-23-12-9-16/h4-9,11-12,19,24H,3,10,13-14H2,1-2H3,(H,25,26,27)
• InChIKey: MWMGGGOGIYQISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(4-methoxyphenyl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(4-methoxyphenyl)propyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.182537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.94074476
• LogD (pH = 7.4): 2.698748
• Log P: 3.4957662
• Molar Refractivity: 122.5378 cm^3
• Polarizability: 42.941265 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -2.6
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6