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

• ChemBase ID: 649905
• Molecular Formular: C21H20N6OS2
• Molecular Mass: 436.5531
• Monoisotopic Mass: 436.11400129
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H20N6OS2/c1-12-8-23-21(26-18(12)16-4-3-7-29-16)27-19(14-5-6-14)15(9-24-27)20(28)22-10-17-25-13(2)11-30-17/h3-4,7-9,11,14H,5-6,10H2,1-2H3,(H,22,28)
• InChIKey: ZCOYCAMGPUQYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4232798
• LogD (pH = 7.4): 3.423432
• Log P: 3.4234347
• Molar Refractivity: 117.783 cm^3
• Polarizability: 44.88234 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -7.28
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6