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

• ChemBase ID: 675937
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)N(C(C)C)C(C)C)CC2
• Canonical SMILES: CC(N(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)24(13(3)4)19(26)23-10-7-15-16(11-23)21-17(22-18(15)25)14-5-8-20-9-6-14/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,22,25)
• InChIKey: ZQCHDPYOHMWBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7958825
• LogD (pH = 7.4): 0.7910933
• Log P: 0.8008118
• Molar Refractivity: 100.6545 cm^3
• Polarizability: 37.792282 Å^3
• Polar Surface Area: 77.9 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: 2.41
• LOG S: -3.85
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3