N-methyl-2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 677411
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H27N7/c1-20-17-13-4-3-5-14(13)23-18(24-17)26-10-7-19(8-11-26)16-15(21-12-22-16)6-9-25(19)2/h12H,3-11H2,1-2H3,(H,21,22)(H,20,23,24)
• InChIKey: MIAUNPRZDZLVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955621
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7917671
• LogD (pH = 7.4): 0.8999016
• Log P: 1.459019
• Molar Refractivity: 105.8952 cm^3
• Polarizability: 38.42679 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -3.54
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 2