1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 447341
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c20-17(25)14-7-4-10-24(12-14)19-15-8-9-21-11-16(15)22-18(23-19)13-5-2-1-3-6-13/h1-3,5-6,14,21H,4,7-12H2,(H2,20,25)
• InChIKey: MKUACPBPKRMJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.04739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19749688
• LogD (pH = 7.4): 1.5578947
• Log P: 2.3538926
• Molar Refractivity: 108.961 cm^3
• Polarizability: 37.718384 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.06
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3