1-{1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 426057
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H25N7O2/c1-3-20-18-21-10-14(11-22-18)17(28)25-8-5-19(6-9-25)16-15(23-12-24-16)4-7-26(19)13(2)27/h10-12H,3-9H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: JDOGZMZEIIZWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{1'-[2-(ethylamino)pyrimidine-5-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6980332
• LogD (pH = 7.4): -1.2554848
• Log P: -1.2433892
• Molar Refractivity: 106.5873 cm^3
• Polarizability: 38.987484 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.32
• LOG S: -2.18
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 3