2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 829059
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c(c2c(C(=O)N(C(C)C)C(C)C)cccc2)ncc(c1N(C)C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ncc(c(n1)N(C)C)C)C(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)24(14(3)4)20(25)17-11-9-8-10-16(17)18-21-12-15(5)19(22-18)23(6)7/h8-14H,1-7H3
• InChIKey: PAAYYAZMQFFRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-diisopropylbenzamide
• Synonyms: 2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-diisopropylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4432554
• LogD (pH = 7.4): 4.4953446
• Log P: 4.496052
• Molar Refractivity: 115.1233 cm^3
• Polarizability: 39.289993 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -3.65
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5