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

• ChemBase ID: 476097
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)N)CC1)Cc1ncsc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c19-16-9-14(1-4-20-16)18(25)23-6-2-13(3-7-23)17-21-5-8-24(17)10-15-11-26-12-22-15/h1,4-5,8-9,11-13H,2-3,6-7,10H2,(H2,19,20)
• InChIKey: DJVMVLYWLMXVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 4-({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): 0.0051095206
• LogD (pH = 7.4): 0.7526324
• Log P: 0.78180814
• Molar Refractivity: 101.174 cm^3
• Polarizability: 37.455875 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: -0.49
• LOG S: -2.78
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4