4-hydroxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 595254
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1c(c(C(=O)NC(Cc2[nH]nc(c2)C)C)cnc1c1cnccc1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-10(6-13-7-11(2)22-23-13)20-16(24)14-9-19-15(21-17(14)25)12-4-3-5-18-8-12/h3-5,7-10H,6H2,1-2H3,(H,20,24)(H,22,23)(H,19,21,25)
• InChIKey: GQSKUMLRHUFJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751403
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.758058
• LogD (pH = 7.4): 1.7670581
• Log P: 1.7673655
• Molar Refractivity: 104.2992 cm^3
• Polarizability: 35.072918 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.15
• LOG S: -2.65
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5