N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 647459
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: n1c(c(C(=O)NC2(CC2)Cc2ccccc2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NC1(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-15-6-5-9-17(12-15)19-23-14-18(20(26)24-19)21(27)25-22(10-11-22)13-16-7-3-2-4-8-16/h2-9,12,14H,10-11,13H2,1H3,(H,25,27)(H,23,24,26)
• InChIKey: QYOKOBZJKZLSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.790624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.149131
• LogD (pH = 7.4): 5.1489625
• Log P: 5.149134
• Molar Refractivity: 115.9125 cm^3
• Polarizability: 40.25967 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.21
• LOG S: -5.42
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5