N-[3-(morpholin-4-yl)propyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 664531
• Molecular Formular: C22H28N6O2S
• Molecular Mass: 440.56172
• Monoisotopic Mass: 440.19944517
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)NCCCN1CCOCC1
• InChI: InChI=1S/C22H28N6O2S/c1-16(2)20-17(21(29)23-7-4-9-27-10-12-30-13-11-27)15-25-28(20)22-24-8-6-18(26-22)19-5-3-14-31-19/h3,5-6,8,14-16H,4,7,9-13H2,1-2H3,(H,23,29)
• InChIKey: OMWHRHXWSLQYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[3-(morpholin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-isopropyl-N-[3-(4-morpholinyl)propyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.508997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2033856
• LogD (pH = 7.4): 2.5192308
• Log P: 2.6460404
• Molar Refractivity: 122.7635 cm^3
• Polarizability: 47.24321 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.96
• LOG S: -4.63
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7