N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 757870
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-19-14(10-16(22)20-12)11-18-17(23)13-4-6-15(7-5-13)21-8-2-3-9-21/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: NTKYLRSFKWXRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2793255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7201565
• LogD (pH = 7.4): 0.7209424
• Log P: 0.7260594
• Molar Refractivity: 90.4539 cm^3
• Polarizability: 32.962692 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.24
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4