N,6-dimethyl-2-oxo-N-(propan-2-yl)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 592350
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: C1(=C(NC(=O)NC1c1cnc(nc1)NCCC)C)C(=O)N(C(C)C)C
• Canonical SMILES: CCCNc1ncc(cn1)C1NC(=O)NC(=C1C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-6-7-18-16-19-8-12(9-20-16)14-13(11(4)21-17(25)22-14)15(24)23(5)10(2)3/h8-10,14H,6-7H2,1-5H3,(H,18,19,20)(H2,21,22,25)
• InChIKey: HVFCVFWDJLRPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-2-oxo-N-(propan-2-yl)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-isopropyl-N,4-dimethyl-2-oxo-6-[2-(propylamino)pyrimidin-5-yl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-isopropyl-N,6-dimethyl-2-oxo-2'-(propylamino)-1,2,3,4-tetrahydro-4,5'-bipyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.653662
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.024159811
• LogD (pH = 7.4): 0.025425313
• Log P: 0.025443647
• Molar Refractivity: 98.7759 cm^3
• Polarizability: 36.22879 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.34
• LOG S: -3.72
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 6