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

• ChemBase ID: 704885
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Oc1nc(COc2ccccc2)ncc1C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c26-20-16(13-23-19(24-20)14-28-15-7-2-1-3-8-15)21(27)25-12-6-10-18(25)17-9-4-5-11-22-17/h1-5,7-9,11,13,18H,6,10,12,14H2,(H,23,24,26)
• InChIKey: YSMMPMXYSXQZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4752505
• LogD (pH = 7.4): 3.4891229
• Log P: 3.4896026
• Molar Refractivity: 103.6948 cm^3
• Polarizability: 39.435974 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -1.32
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5