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

• ChemBase ID: 550739
• Molecular Formular: C22H22N6OS2
• Molecular Mass: 450.57968
• Monoisotopic Mass: 450.12965135
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(sc1)C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H22N6OS2/c1-12-8-17(13(2)31-12)19-6-7-23-22(27-19)28-20(15-4-5-15)18(10-25-28)21(29)24-9-16-11-30-14(3)26-16/h6-8,10-11,15H,4-5,9H2,1-3H3,(H,24,29)
• InChIKey: RHOVNGHATZOPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.204028
• LogD (pH = 7.4): 4.2050157
• Log P: 4.2050285
• Molar Refractivity: 123.0703 cm^3
• Polarizability: 46.630222 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: 3.16
• LOG S: -7.55
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6