N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 475771
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N(Cc2ccccc2)CC2CCC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1ccccc1)CC1CCC1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-21-19(13-24-20(25-21)18-10-5-11-23-12-18)22(28)26(15-17-8-4-9-17)14-16-6-2-1-3-7-16/h1-3,5-7,10-13,17H,4,8-9,14-15H2,(H,24,25,27)
• InChIKey: SKQKJPWQZSPCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.738567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.30163
• LogD (pH = 7.4): 4.3093095
• Log P: 4.3096056
• Molar Refractivity: 118.2983 cm^3
• Polarizability: 41.278492 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -4.24
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6