3-({1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 609815
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(=O)n(CC(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)cccn1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cn1cccnc1=O
• InChI: InChI=1S/C18H20N4O3/c19-17(24)15-4-1-3-13(10-15)9-14-5-8-21(11-14)16(23)12-22-7-2-6-20-18(22)25/h1-4,6-7,10,14H,5,8-9,11-12H2,(H2,19,24)
• InChIKey: VWYARBBYKJTDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[(2-oxopyrimidin-1(2H)-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10455508
• LogD (pH = 7.4): -0.10455431
• Log P: -0.10455433
• Molar Refractivity: 93.4627 cm^3
• Polarizability: 34.896103 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -2.92
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 5