N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 672807
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: C(=O)(c1c(nc(nc1)c1cc(ccc1)C)O)N(C1CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1cnc(nc1O)c1cccc(c1)C)C1CC1
• InChI: InChI=1S/C22H20ClN3O2/c1-14-4-2-6-16(10-14)20-24-12-19(21(27)25-20)22(28)26(18-8-9-18)13-15-5-3-7-17(23)11-15/h2-7,10-12,18H,8-9,13H2,1H3,(H,24,25,27)
• InChIKey: JDHIFOSHZNFHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: N-(3-chlorobenzyl)-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.775751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8694496
• LogD (pH = 7.4): 5.8692756
• Log P: 5.869453
• Molar Refractivity: 120.9694 cm^3
• Polarizability: 42.113647 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -5.26
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5