4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 678423
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-17-21(15-26-22(27-17)19-8-5-10-24-14-19)23(29)25-11-13-28-12-9-20(16-28)18-6-3-2-4-7-18/h2-8,10,14-15,20H,9,11-13,16H2,1H3,(H,25,29)
• InChIKey: YOXDTLMTZSQWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.472169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38620904
• LogD (pH = 7.4): 1.4129359
• Log P: 2.2922716
• Molar Refractivity: 124.6698 cm^3
• Polarizability: 43.894672 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.73
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6