2-(3-methylphenyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 771396
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)c1c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H20N4O2/c1-14-6-4-7-15(12-14)19-23-13-16(20(26)24-19)21(27)25-11-5-9-18(25)17-8-2-3-10-22-17/h2-4,6-8,10,12-13,18H,5,9,11H2,1H3,(H,23,24,26)
• InChIKey: FHEQXUUOMSZTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(3-methylphenyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(3-methylphenyl)-5-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.774461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.330259
• LogD (pH = 7.4): 4.344246
• Log P: 4.3446097
• Molar Refractivity: 113.5606 cm^3
• Polarizability: 39.352367 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -1.82
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3