2-amino-N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide

• ChemBase ID: 653467
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: N1(c2c(NC(=O)c3nc(nc(c3)C)N)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1cc(C)nc(n1)N)C(=O)N
• InChI: InChI=1S/C19H24N6O2/c1-11-4-3-7-25(10-11)16-6-5-13(17(20)26)9-14(16)23-18(27)15-8-12(2)22-19(21)24-15/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,20,26)(H,23,27)(H2,21,22,24)
• InChIKey: PFDLZGVWBPJYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.474723
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.68122
• LogD (pH = 7.4): 1.6826702
• Log P: 1.6827239
• Molar Refractivity: 107.2423 cm^3
• Polarizability: 38.378124 Å^3
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.44
• LOG S: -3.97
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 4