2-cyclopropyl-4-hydroxy-N-[4-(pyridin-2-yl)butyl]pyrimidine-5-carboxamide

• ChemBase ID: 415951
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(c(C(=O)NCCCCc2ncccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCCCc1ccccn1
• InChI: InChI=1S/C17H20N4O2/c22-16(14-11-20-15(12-7-8-12)21-17(14)23)19-10-4-2-6-13-5-1-3-9-18-13/h1,3,5,9,11-12H,2,4,6-8,10H2,(H,19,22)(H,20,21,23)
• InChIKey: FXGGJGQRKVDEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-[4-(pyridin-2-yl)butyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-[4-(pyridin-2-yl)butyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-(4-pyridin-2-ylbutyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.899147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4811041
• LogD (pH = 7.4): 2.8098695
• Log P: 2.8166075
• Molar Refractivity: 87.0043 cm^3
• Polarizability: 32.70518 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -1.36
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7