1-(4-{[(3-methylpyridin-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 701441
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1ncccc1C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ncccc1C)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c1-14-6-5-10-23-18(14)12-24-20-16-8-11-27(15(2)28)13-19(16)25-21(26-20)17-7-3-4-9-22-17/h3-7,9-10H,8,11-13H2,1-2H3,(H,24,25,26)
• InChIKey: PUSHSMOVHHKNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3-methylpyridin-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(3-methylpyridin-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-N-[(3-methylpyridin-2-yl)methyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.909815
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.309352
• LogD (pH = 7.4): 2.321289
• Log P: 2.3214428
• Molar Refractivity: 118.6878 cm^3
• Polarizability: 41.042866 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -2.23
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4