N-methyl-5-(propan-2-yl)-N-(quinolin-5-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 314598
• Molecular Formular: C26H24N6OS
• Molecular Mass: 468.57336
• Monoisotopic Mass: 468.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C26H24N6OS/c1-17(2)24-20(15-29-32(24)26-28-13-11-22(30-26)23-10-6-14-34-23)25(33)31(3)16-18-7-4-9-21-19(18)8-5-12-27-21/h4-15,17H,16H2,1-3H3
• InChIKey: NOPAGJHEMPOERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(propan-2-yl)-N-(quinolin-5-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-methyl-N-(quinolin-5-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-isopropyl-N-methyl-N-(5-quinolinylmethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8736496
• LogD (pH = 7.4): 4.8915076
• Log P: 4.8917403
• Molar Refractivity: 134.2351 cm^3
• Polarizability: 52.759415 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.61
• LOG S: -5.7
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5