2-[5-(propan-2-yl)-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase ID: 671726
• Molecular Formular: C22H28N6OS
• Molecular Mass: 424.56232
• Monoisotopic Mass: 424.20453055
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)C
• InChI: InChI=1S/C22H28N6OS/c1-15(2)20-17(21(29)27-11-9-26(10-12-27)16(3)4)14-24-28(20)22-23-8-7-18(25-22)19-6-5-13-30-19/h5-8,13-16H,9-12H2,1-4H3
• InChIKey: XIIBGPRWXALLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 2-[5-isopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• Synonyms: 2-{5-isopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.875779
• LogD (pH = 7.4): 3.395883
• Log P: 3.6301153
• Molar Refractivity: 120.9187 cm^3
• Polarizability: 46.54426 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.12
• LOG S: -3.94
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3