2-cyclopropyl-4-hydroxy-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 720820
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1c(c(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)OC)cnc1C1CC1)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H19N5O3/c1-27-14-6-4-11(5-7-14)16-13(9-22-24-16)8-21-18(25)15-10-20-17(12-2-3-12)23-19(15)26/h4-7,9-10,12H,2-3,8H2,1H3,(H,21,25)(H,22,24)(H,20,23,26)
• InChIKey: MTUIGWFSKBPYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890291
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1609337
• LogD (pH = 7.4): 3.1609302
• Log P: 3.1610682
• Molar Refractivity: 100.5428 cm^3
• Polarizability: 38.412804 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.69
• LOG S: -3.31
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6