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

• ChemBase ID: 384795
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCCC1)c1ccccn1
• InChI: InChI=1S/C19H23N5O/c1-13(25)24-11-9-15-17(12-24)22-19(16-8-4-5-10-20-16)23-18(15)21-14-6-2-3-7-14/h4-5,8,10,14H,2-3,6-7,9,11-12H2,1H3,(H,21,22,23)
• InChIKey: LMRLTZOBMFQRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.928667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4452078
• LogD (pH = 7.4): 2.446695
• Log P: 2.446714
• Molar Refractivity: 108.1263 cm^3
• Polarizability: 37.221844 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.94
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3