2-chloro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide

• ChemBase ID: 702749
• Molecular Formular: C15H16ClN5O2
• Molecular Mass: 333.77284
• Monoisotopic Mass: 333.09925246
• SMILES: c1(C(=O)NCCNC(=O)c2cnc(nc2)NC)c(Cl)cccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H16ClN5O2/c1-17-15-20-8-10(9-21-15)13(22)18-6-7-19-14(23)11-4-2-3-5-12(11)16/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,19,23)(H,17,20,21)
• InChIKey: UJMKUNLMLSOBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.349052
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7556011
• LogD (pH = 7.4): 0.75569624
• Log P: 0.75569785
• Molar Refractivity: 89.7061 cm^3
• Polarizability: 32.435005 Å^3
• Polar Surface Area: 96.01 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: -0.02
• LOG S: -2.93
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6