1'-(2,6-dimethylpyrimidine-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 562023
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(C)nc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-4-8-26-9-5-16-18(22-13-21-16)20(26)6-10-25(11-7-20)19(27)17-12-14(2)23-15(3)24-17/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: RXKHLFPLXKDUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2,6-dimethylpyrimidine-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2,6-dimethylpyrimidine-4-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5660623
• LogD (pH = 7.4): 0.049574856
• Log P: 0.70715815
• Molar Refractivity: 105.5442 cm^3
• Polarizability: 39.72728 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.73
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3