5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 695613
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-5-17-13-24(10-11-25(17)14(2)3)21(27)18-12-22-19(23-20(18)26)16-8-6-15(4)7-9-16/h6-9,12,14,17H,5,10-11,13H2,1-4H3,(H,22,23,26)
• InChIKey: YGFBGKSLBWTQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 41.394684 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.7934675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4836512
• LogD (pH = 7.4): 4.1807604
• Log P: 4.634964
• Molar Refractivity: 118.5011 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.29