5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N-methylpyrimidin-2-amine

• ChemBase ID: 340976
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H25N7O2/c1-21-19-22-10-14(11-23-19)17(28)26-8-5-20(6-9-26)16-15(24-12-25-16)4-7-27(20)18(29)13-2-3-13/h10-13H,2-9H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: OZIBUYOVQYEELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N-methylpyrimidin-2-amine
• Synonyms: 5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2750484
• LogD (pH = 7.4): -0.8324964
• Log P: -0.820401
• Molar Refractivity: 109.2379 cm^3
• Polarizability: 40.103638 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: -1.48
• LOG S: -2.13
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 3