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

• ChemBase ID: 469822
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)Nc1c(C(C)C)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)Nc1ccccc1C(C)C
• InChI: InChI=1S/C22H23N5O2/c1-14(2)16-5-3-4-6-18(16)25-22(29)27-12-9-17-19(13-27)24-20(26-21(17)28)15-7-10-23-11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,25,29)(H,24,26,28)
• InChIKey: KTCMKYULNYZXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.288019
• LogD (pH = 7.4): 2.2832284
• Log P: 2.2929473
• Molar Refractivity: 113.1722 cm^3
• Polarizability: 41.76161 Å^3
• Polar Surface Area: 86.69 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: 2.71
• LOG S: -4.35
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3