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

• ChemBase ID: 637624
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1c(nc2c(c1NCCc1ccccc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C22H23N5O/c1-16(28)27-14-11-18-20(15-27)25-22(19-9-5-6-12-23-19)26-21(18)24-13-10-17-7-3-2-4-8-17/h2-9,12H,10-11,13-15H2,1H3,(H,24,25,26)
• InChIKey: DYSYMXHCWXPQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.56
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1690032
• LogD (pH = 7.4): 3.1705723
• Log P: 3.1705923
• Molar Refractivity: 121.0807 cm^3
• Polarizability: 41.95015 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.72
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5