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

• ChemBase ID: 316395
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C18H23N5O2/c1-13-12-16(24)22-18(21-13)20-9-8-19-17(25)14-6-2-3-7-15(14)23-10-4-5-11-23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: FUONLVCPVYKNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101947
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0630082
• LogD (pH = 7.4): 1.0762297
• Log P: 1.0840979
• Molar Refractivity: 98.7759 cm^3
• Polarizability: 35.94794 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.77
• LOG S: -3.2
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6