5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 639427
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(cc2)N)CC1)Cc1ncsc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c19-16-2-1-14(9-21-16)18(25)23-6-3-13(4-7-23)17-20-5-8-24(17)10-15-11-26-12-22-15/h1-2,5,8-9,11-13H,3-4,6-7,10H2,(H2,19,21)
• InChIKey: MQRHURUKKMXPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 5-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 5-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.058138963
• LogD (pH = 7.4): 0.7514719
• Log P: 0.78180814
• Molar Refractivity: 101.174 cm^3
• Polarizability: 37.455524 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: -0.18
• LOG S: -3.04
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4