N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase ID: 397970
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: N1(Cc2cnc(nc2)CC)CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-18-20-11-16(12-21-18)14-23-9-8-15(13-23)10-22-19(24)17-6-4-3-5-7-17/h11-12,15,17H,2-10,13-14H2,1H3,(H,22,24)
• InChIKey: JSGUAIJPUYONGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11585334
• LogD (pH = 7.4): 1.6454759
• Log P: 2.2766042
• Molar Refractivity: 96.6623 cm^3
• Polarizability: 37.358486 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.58
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6