N-(2-fluorophenyl)-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 571762
• Molecular Formular: C20H23FN6O2
• Molecular Mass: 398.4340232
• Monoisotopic Mass: 398.18665223
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)Nc1c(F)cccc1)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H23FN6O2/c1-22-19-23-15-8-11-27(20(29)24-16-7-3-2-6-14(16)21)12-13(15)17(25-19)18(28)26-9-4-5-10-26/h2-3,6-7H,4-5,8-12H2,1H3,(H,24,29)(H,22,23,25)
• InChIKey: KRYMMKXILJAMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.407031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5793229
• LogD (pH = 7.4): 1.5793029
• Log P: 1.5793438
• Molar Refractivity: 109.7968 cm^3
• Polarizability: 39.306587 Å^3
• Polar Surface Area: 90.46 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: -0.58
• LOG S: -2.92
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 3