5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 388626
• Molecular Formular: C22H28N6OS
• Molecular Mass: 424.56232
• Monoisotopic Mass: 424.20453055
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2sccc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)(C)C)C
• InChI: InChI=1S/C22H28N6OS/c1-22(2,14-27(3)4)13-24-20(29)16-12-25-28(19(16)15-7-8-15)21-23-10-9-17(26-21)18-6-5-11-30-18/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,24,29)
• InChIKey: KVFRQOZVTGCQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04152541
• LogD (pH = 7.4): 1.4591038
• Log P: 3.3724902
• Molar Refractivity: 120.6461 cm^3
• Polarizability: 46.544205 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.35
• LOG S: -5.18
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7