1-[4-(benzylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 624966
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C21H21N5O/c1-15(27)26-12-10-17-19(14-26)24-21(18-9-5-6-11-22-18)25-20(17)23-13-16-7-3-2-4-8-16/h2-9,11H,10,12-14H2,1H3,(H,23,24,25)
• InChIKey: VBHNMYYNZZZEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.99495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8948245
• LogD (pH = 7.4): 2.896274
• Log P: 2.8962927
• Molar Refractivity: 116.3257 cm^3
• Polarizability: 40.181587 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.14
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4