2-amino-N-cyclohexyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 622965
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)NC1CCCCC1
• InChI: InChI=1S/C14H21N5O2/c15-13-17-11-8-19(7-6-10(11)12(20)18-13)14(21)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,21)(H3,15,17,18,20)
• InChIKey: MCFFWZAQAMDYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.099475965
• LogD (pH = 7.4): -0.091409735
• Log P: -0.08324053
• Molar Refractivity: 78.7224 cm^3
• Polarizability: 29.560875 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.61
• LOG S: -2.7
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 1