5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 692653
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(cc2)N)CC1)Cc1ncccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c21-18-5-4-16(13-24-18)20(27)25-10-6-15(7-11-25)19-23-9-12-26(19)14-17-3-1-2-8-22-17/h1-5,8-9,12-13,15H,6-7,10-11,14H2,(H2,21,24)
• InChIKey: ZZDBSCFZEKEWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 5-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 5-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03369849
• LogD (pH = 7.4): 0.87349844
• Log P: 0.90534294
• Molar Refractivity: 103.8087 cm^3
• Polarizability: 38.75088 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -1.95
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4