1-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 588476
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c1-2-20-18-21-11-13(12-22-18)17(26)24-9-7-14(8-10-24)25-16-6-4-3-5-15(16)23-19(25)27/h3-6,11-12,14H,2,7-10H2,1H3,(H,23,27)(H,20,21,22)
• InChIKey: GFHDKOXIPIVCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.883058
• LogD (pH = 7.4): 0.883143
• Log P: 0.8831454
• Molar Refractivity: 105.0562 cm^3
• Polarizability: 37.736355 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -3.27
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4