N-(2-hydroxybutyl)-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 532388
• Molecular Formular: C19H23N5O3S
• Molecular Mass: 401.48262
• Monoisotopic Mass: 401.15216062
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC(CC)O
• InChI: InChI=1S/C19H23N5O3S/c1-4-13(25)9-20-18(26)14-10-22-24(15(14)11-27-3)19-21-8-12(2)17(23-19)16-6-5-7-28-16/h5-8,10,13,25H,4,9,11H2,1-3H3,(H,20,26)
• InChIKey: ICYUTJFMUQWSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.001064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2570732
• LogD (pH = 7.4): 2.2570736
• Log P: 2.2570748
• Molar Refractivity: 108.3801 cm^3
• Polarizability: 41.55795 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.48
• LOG S: -4.98
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6