1-[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 627934
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCCC(C1)C(=O)N)c1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-13(27)25-10-7-15-17(12-25)23-19(16-6-2-3-8-22-16)24-20(15)26-9-4-5-14(11-26)18(21)28/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H2,21,28)
• InChIKey: BQGSRTNSQIWYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[7-acetyl-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• Synonyms: 1-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2270502
• LogD (pH = 7.4): 1.228256
• Log P: 1.2282714
• Molar Refractivity: 115.998 cm^3
• Polarizability: 40.285152 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.784114

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -2.63
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 3