3-{[1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 674584
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H26N4O/c1-3-5-18-12-19(23-14(2)22-18)24-9-8-16(13-24)10-15-6-4-7-17(11-15)20(21)25/h4,6-7,11-12,16H,3,5,8-10,13H2,1-2H3,(H2,21,25)
• InChIKey: XJTWIDVDPNLVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(2-methyl-6-propyl-4-pyrimidinyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4705362
• LogD (pH = 7.4): 3.6654954
• Log P: 3.7644722
• Molar Refractivity: 101.6952 cm^3
• Polarizability: 37.710876 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.2
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6