N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 429113
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-15(2)13-27-14-23-10-17(27)11-24-21-18-8-9-22-12-19(18)25-20(26-21)16-6-4-3-5-7-16/h3-7,10,14-15,22H,8-9,11-13H2,1-2H3,(H,24,25,26)
• InChIKey: MRYBMKUIQNFFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.0355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0459131
• LogD (pH = 7.4): 2.3354166
• Log P: 3.1712327
• Molar Refractivity: 120.7619 cm^3
• Polarizability: 41.73706 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.03
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6