2-methoxy-3-[6-(propan-2-yl)pyrimidin-4-yl]quinoline

• ChemBase ID: 389632
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1cc(ncn1)C(C)C
• Canonical SMILES: COc1nc2ccccc2cc1c1ncnc(c1)C(C)C
• InChI: InChI=1S/C17H17N3O/c1-11(2)15-9-16(19-10-18-15)13-8-12-6-4-5-7-14(12)20-17(13)21-3/h4-11H,1-3H3
• InChIKey: KICGJFJRNAVPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-[6-(propan-2-yl)pyrimidin-4-yl]quinoline
• IUPAC Traditional name: 3-(6-isopropylpyrimidin-4-yl)-2-methoxyquinoline
• Synonyms: 3-(6-isopropylpyrimidin-4-yl)-2-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.052007
• LogD (pH = 7.4): 4.0521426
• Log P: 4.0521445
• Molar Refractivity: 81.9774 cm^3
• Polarizability: 34.17014 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -3.7
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3