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

• ChemBase ID: 379311
• Molecular Formular: C22H26N6OS
• Molecular Mass: 422.54644
• Monoisotopic Mass: 422.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)C
• InChI: InChI=1S/C22H26N6OS/c1-15(2)26-9-11-27(12-10-26)21(29)17-14-24-28(20(17)16-5-6-16)22-23-8-7-18(25-22)19-4-3-13-30-19/h3-4,7-8,13-16H,5-6,9-12H2,1-2H3
• InChIKey: ANMUQJDOOOYNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 2-[5-cyclopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• Synonyms: 2-{5-cyclopropyl-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): 1.4138225
• LogD (pH = 7.4): 2.9329202
• Log P: 3.1663892
• Molar Refractivity: 119.1165 cm^3
• Polarizability: 45.816525 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: 3.63
• LOG S: -4.4
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4