4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 718403
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c1(nc(c(C(=O)NCc2nc([nH]c(=O)c2)C)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-11-14(10-19-17(20-11)24-6-4-23(3)5-7-24)16(26)18-9-13-8-15(25)22-12(2)21-13/h8,10H,4-7,9H2,1-3H3,(H,18,26)(H,21,22,25)
• InChIKey: FHDZXTJYDARYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• Synonyms: 4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282663
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6165836
• LogD (pH = 7.4): -1.1510262
• Log P: -0.9459727
• Molar Refractivity: 100.1648 cm^3
• Polarizability: 36.354164 Å^3
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.36
• LOG S: -1.96
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4