N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 398376
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H18N4O2/c1-17-16-18-8-12(9-19-16)15(22)20(13-5-6-13)10-11-3-2-4-14(21)7-11/h2-4,7-9,13,21H,5-6,10H2,1H3,(H,17,18,19)
• InChIKey: PGLSXFIMRSCJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-N-(3-hydroxybenzyl)-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3856187
• LogD (pH = 7.4): 1.3816088
• Log P: 1.3857644
• Molar Refractivity: 85.5386 cm^3
• Polarizability: 31.203146 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -1.97
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5