2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 658470
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)c1c(c(NCc2ncccc2)ccc1)C)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc(c2C)NCc2ccccn2)[nH]c(=O)c1
• InChI: InChI=1S/C20H21N5O2/c1-13-10-19(26)25-18(24-13)12-23-20(27)16-7-5-8-17(14(16)2)22-11-15-6-3-4-9-21-15/h3-10,22H,11-12H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: WTYBTIVMIHKGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: 2-methyl-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: 2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111371
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0004264
• LogD (pH = 7.4): 1.0087501
• Log P: 1.016352
• Molar Refractivity: 105.8113 cm^3
• Polarizability: 38.62079 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.15
• LOG S: -1.73
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6