dimethyl({3-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase ID: 593233
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C22H30N6O/c1-17-7-8-20-24-19(16-28(20)14-17)22(29)27-11-4-6-18(15-27)21-23-9-13-26(21)12-5-10-25(2)3/h7-9,13-14,16,18H,4-6,10-12,15H2,1-3H3
• InChIKey: IZLUJJCAGHGGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({3-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC Traditional name: dimethyl({3-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]propyl})amine
• Synonyms: N,N-dimethyl-3-(2-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.402888
• LogD (pH = 7.4): -0.58066416
• Log P: 1.6892983
• Molar Refractivity: 116.2963 cm^3
• Polarizability: 43.430115 Å^3
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.93
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 6