2-methyl-5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 561767
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc([nH]c1=O)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-7-25-8-4-15-16(22-12-21-15)19(25)5-9-24(10-6-19)18(27)14-11-20-13(2)23-17(14)26/h11-12H,3-10H2,1-2H3,(H,21,22)(H,20,23,26)
• InChIKey: OLWUXZIJJNNCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.057979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0310104
• LogD (pH = 7.4): -1.4854794
• Log P: -1.0246005
• Molar Refractivity: 102.1458 cm^3
• Polarizability: 38.796757 Å^3
• Polar Surface Area: 93.69 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: -0.43
• LOG S: -2.84
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3