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

• ChemBase ID: 678443
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H19N5O/c26-19(25-12-6-10-18(25)17-9-4-5-11-21-17)15-13-22-20(23-14-15)24-16-7-2-1-3-8-16/h1-5,7-9,11,13-14,18H,6,10,12H2,(H,22,23,24)
• InChIKey: XDXOTOAQJAFBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6581984
• LogD (pH = 7.4): 2.6722815
• Log P: 2.672466
• Molar Refractivity: 99.2461 cm^3
• Polarizability: 37.434868 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -0.97
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4