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

• ChemBase ID: 654121
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)Nc1ccc(cc1)C)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H26N6O2/c1-14-5-7-15(8-6-14)23-21(29)27-12-9-17-16(13-27)18(25-20(22-2)24-17)19(28)26-10-3-4-11-26/h5-8H,3-4,9-13H2,1-2H3,(H,23,29)(H,22,24,25)
• InChIKey: JWEUSMWKDZFFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9500428
• LogD (pH = 7.4): 1.9500628
• Log P: 1.9500632
• Molar Refractivity: 114.6216 cm^3
• Polarizability: 41.34413 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: -0.09
• LOG S: -3.31
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 3