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

• ChemBase ID: 783690
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H20N6/c1-13-22-16-11-19-7-6-15(16)18(23-13)21-10-14-4-2-3-5-17(14)24-9-8-20-12-24/h2-5,8-9,12,19H,6-7,10-11H2,1H3,(H,21,22,23)
• InChIKey: SGCVLJUADHLDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.204348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0291358
• LogD (pH = 7.4): 1.2415705
• Log P: 1.8799478
• Molar Refractivity: 106.4504 cm^3
• Polarizability: 36.205868 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -1.65
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4