N-cyclopropyl-4-hydroxy-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 866278
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C18H16N4O2S/c23-17-15(9-20-16(21-17)13-2-1-6-19-8-13)18(24)22(14-3-4-14)10-12-5-7-25-11-12/h1-2,5-9,11,14H,3-4,10H2,(H,20,21,23)
• InChIKey: OUTGVGIXWPFNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-hydroxy-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-hydroxy-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-4-hydroxy-2-pyridin-3-yl-N-(3-thienylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.735732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3012166
• LogD (pH = 7.4): 3.3088942
• Log P: 3.3091917
• Molar Refractivity: 106.0723 cm^3
• Polarizability: 36.263718 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.86
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5