5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyridin-2-amine

• ChemBase ID: 865720
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(C(=O)c2cnc(NCc3n(ccn3)C(C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCc1nccn1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)25-10-8-21-19(25)12-23-18-7-6-17(11-22-18)20(26)24-9-4-5-16(13-24)14-27-3/h6-8,10-11,15-16H,4-5,9,12-14H2,1-3H3,(H,22,23)
• InChIKey: VXEOKRCLERSDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: N-[(1-isopropylimidazol-2-yl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.042412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62678593
• LogD (pH = 7.4): 1.2428296
• Log P: 1.2603736
• Molar Refractivity: 107.4334 cm^3
• Polarizability: 39.958717 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.51
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7