N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 484257
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(ncc(C(=O)NCC2CN(CC(C)C)CC2)cn1)c1cnccc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)12-24-7-5-15(13-24)8-23-19(25)17-10-21-18(22-11-17)16-4-3-6-20-9-16/h3-4,6,9-11,14-15H,5,7-8,12-13H2,1-2H3,(H,23,25)
• InChIKey: GWIICRHVWKGCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0824332
• LogD (pH = 7.4): -0.9314956
• Log P: 1.4889745
• Molar Refractivity: 109.2651 cm^3
• Polarizability: 38.13059 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: 1.73
• LOG S: -3.15
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6