2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 760252
• Molecular Formular: C16H19N7S
• Molecular Mass: 341.43396
• Monoisotopic Mass: 341.14226464
• SMILES: n1c(N2CCC(c3n(Cc4ncsc4)ccn3)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H19N7S/c17-14-1-4-19-16(21-14)22-6-2-12(3-7-22)15-18-5-8-23(15)9-13-10-24-11-20-13/h1,4-5,8,10-12H,2-3,6-7,9H2,(H2,17,19,21)
• InChIKey: URZMMAKKXPGUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6433831
• LogD (pH = 7.4): 1.2509516
• Log P: 1.5648077
• Molar Refractivity: 95.498 cm^3
• Polarizability: 34.78514 Å^3
• Polar Surface Area: 85.75 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: 1.29
• LOG S: -2.79
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4