2-amino-N-butyl-4-methyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 385769
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCCC)c(nc(nc1)N)C
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1C)N)Cc1ccccc1C
• InChI: InChI=1S/C18H24N4O/c1-4-5-10-22(12-15-9-7-6-8-13(15)2)17(23)16-11-20-18(19)21-14(16)3/h6-9,11H,4-5,10,12H2,1-3H3,(H2,19,20,21)
• InChIKey: SYNHBUWDFXAXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butyl-4-methyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-butyl-4-methyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-amino-N-butyl-4-methyl-N-(2-methylbenzyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.989482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8887496
• LogD (pH = 7.4): 2.8907263
• Log P: 2.8907516
• Molar Refractivity: 94.3594 cm^3
• Polarizability: 34.840763 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.28
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6