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

• ChemBase ID: 328625
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C21H24N6/c1-14-5-3-9-24-18(14)11-15(2)25-21-17-7-10-23-13-19(17)26-20(27-21)16-6-4-8-22-12-16/h3-6,8-9,12,15,23H,7,10-11,13H2,1-2H3,(H,25,26,27)
• InChIKey: DRJAKSHVGGNTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.301247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.22356024
• LogD (pH = 7.4): 2.0099835
• Log P: 2.814572
• Molar Refractivity: 118.6121 cm^3
• Polarizability: 41.21766 Å^3
• Polar Surface Area: 75.62 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -0.56
• Polar Surface Area: 75.62 Å^2