N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase ID: 570620
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)CNC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H25N5O/c1-3-18-20-8-6-17(23-18)13-24-9-7-15(12-24)10-22-19(25)16-5-4-14(2)21-11-16/h4-6,8,11,15H,3,7,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: RNOMHFRHVBJQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• Synonyms: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6331728
• LogD (pH = 7.4): 0.9190931
• Log P: 1.1563903
• Molar Refractivity: 98.043 cm^3
• Polarizability: 37.283566 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: 0.59
• LOG S: -2.18
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6