N-cyclohexyl-4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 482287
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)NC1CCCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18-15-8-10-24(19(26)21-14-6-2-1-3-7-14)12-16(15)22-17(23-18)13-5-4-9-20-11-13/h4-5,9,11,14H,1-3,6-8,10,12H2,(H,21,26)(H,22,23,25)
• InChIKey: SJOPLOGWWSCERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4-oxo-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: N-cyclohexyl-4-oxo-2-pyridin-3-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8277898
• LogD (pH = 7.4): 0.8189678
• Log P: 0.8296403
• Molar Refractivity: 98.4372 cm^3
• Polarizability: 37.071613 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.91
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2