2-amino-6-methyl-N-(5-methyl-2-pentanamidophenyl)pyrimidine-4-carboxamide

• ChemBase ID: 625992
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(nc(cc1C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C)C)N
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C18H23N5O2/c1-4-5-6-16(24)21-13-8-7-11(2)9-14(13)22-17(25)15-10-12(3)20-18(19)23-15/h7-10H,4-6H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)
• InChIKey: HUXPLKRQLYGBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-N-(5-methyl-2-pentanamidophenyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-N-(5-methyl-2-pentanamidophenyl)pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-methyl-N-[5-methyl-2-(pentanoylamino)phenyl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8494263
• LogD (pH = 7.4): 2.8494933
• Log P: 2.8495057
• Molar Refractivity: 100.8548 cm^3
• Polarizability: 36.240086 Å^3
• Polar Surface Area: 110.0 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: 2.85
• LOG S: -4.13
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6