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

• ChemBase ID: 320983
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)N(c2ccccc2)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H26N6O2/c1-22-20-23-17-10-13-27(21(29)25(2)15-8-4-3-5-9-15)14-16(17)18(24-20)19(28)26-11-6-7-12-26/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,22,23,24)
• InChIKey: GUFZPBMGVWSVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3006876
• LogD (pH = 7.4): 1.3007077
• Log P: 1.3007079
• Molar Refractivity: 112.6963 cm^3
• Polarizability: 41.419228 Å^3
• Polar Surface Area: 81.67 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: 0.29
• LOG S: -3.63
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3