2-methyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]phenol

• ChemBase ID: 621306
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1c(cc(nc1C)C(C)C)c1cc(c(cc1)O)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H18N2O/c1-9(2)13-8-14(17-11(4)16-13)12-5-6-15(18)10(3)7-12/h5-9,18H,1-4H3
• InChIKey: HGVSZCGOHCRVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]phenol
• IUPAC Traditional name: 4-(6-isopropyl-2-methylpyrimidin-4-yl)-2-methylphenol
• Synonyms: 4-(6-isopropyl-2-methylpyrimidin-4-yl)-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.19973
• LogD (pH = 7.4): 4.2040534
• Log P: 4.205506
• Molar Refractivity: 72.9259 cm^3
• Polarizability: 29.10545 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -2.85
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2