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

• ChemBase ID: 678609
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CC1)c1ccccn1
• InChI: InChI=1S/C17H19N5O/c1-11(23)22-9-7-13-15(10-22)20-17(14-4-2-3-8-18-14)21-16(13)19-12-5-6-12/h2-4,8,12H,5-7,9-10H2,1H3,(H,19,20,21)
• InChIKey: UIZDSRJGMVNKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.921082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6047289
• LogD (pH = 7.4): 1.6062165
• Log P: 1.6062356
• Molar Refractivity: 98.9243 cm^3
• Polarizability: 33.539413 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: 0.38
• LOG S: -1.78
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3