2-(ethylamino)-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 643228
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1C(=O)NCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C13H19N5O2/c1-2-14-13-16-7-9(8-17-13)11(19)18-10-5-3-4-6-15-12(10)20/h7-8,10H,2-6H2,1H3,(H,15,20)(H,18,19)(H,14,16,17)
• InChIKey: AENYCLZNYWAWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(2-oxo-3-azepanyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.208111
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4106259
• LogD (pH = 7.4): -0.4105386
• Log P: -0.41053692
• Molar Refractivity: 76.2766 cm^3
• Polarizability: 27.791695 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.58
• LOG S: -1.18
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4