4-phenyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 408306
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: C(=O)(c1c(nc(nc1)N)c1ccccc1)N1C(c2ncccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H19N5O/c21-20-23-13-15(18(24-20)14-7-2-1-3-8-14)19(26)25-12-6-10-17(25)16-9-4-5-11-22-16/h1-5,7-9,11,13,17H,6,10,12H2,(H2,21,23,24)
• InChIKey: FZFFBBKLUJNGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-phenyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: 4-phenyl-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.798433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4212053
• LogD (pH = 7.4): 2.4364917
• Log P: 2.4366899
• Molar Refractivity: 100.2245 cm^3
• Polarizability: 38.803745 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -0.98
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3