4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine

• ChemBase ID: 865704
• Molecular Formular: C18H28N4
• Molecular Mass: 300.44172
• Monoisotopic Mass: 300.23139692
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C18H28N4/c1-3-4-6-16-7-5-12-22(16)18-13-17(20-14(2)21-18)15-8-10-19-11-9-15/h5,7,13,15-16,19H,3-4,6,8-12H2,1-2H3
• InChIKey: NVJMSQCYUFLIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine
• IUPAC Traditional name: 4-(2-butyl-2,5-dihydropyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine
• Synonyms: 4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-piperidin-4-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29126766
• LogD (pH = 7.4): 1.21623
• Log P: 3.7131557
• Molar Refractivity: 93.6063 cm^3
• Polarizability: 35.137196 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -2.87
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5