2-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile

• ChemBase ID: 490825
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: C1(c2cc(ncn2)c2ccc(C(C#N)(C)C)cc2)CC1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ncnc(c1)C1CC1)(C)C
• InChI: InChI=1S/C17H17N3/c1-17(2,10-18)14-7-5-13(6-8-14)16-9-15(12-3-4-12)19-11-20-16/h5-9,11-12H,3-4H2,1-2H3
• InChIKey: MRPGUSNIOSXBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile
• Synonyms: 2-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7883413
• LogD (pH = 7.4): 3.788671
• Log P: 3.7886753
• Molar Refractivity: 78.8396 cm^3
• Polarizability: 31.456919 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.56
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3