2-(methylsulfanyl)-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 550680
• Molecular Formular: C16H24N6S
• Molecular Mass: 332.46696
• Monoisotopic Mass: 332.1783158
• SMILES: n1c(N2CCC(c3n(ccn3)C(C)C)CC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C16H24N6S/c1-11(2)22-9-6-18-15(22)12-4-7-21(8-5-12)14-10-13(17)19-16(20-14)23-3/h6,9-12H,4-5,7-8H2,1-3H3,(H2,17,19,20)
• InChIKey: KTAXYEIQABUBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-(methylthio)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41950333
• LogD (pH = 7.4): 2.5730615
• Log P: 3.0961275
• Molar Refractivity: 98.439 cm^3
• Polarizability: 35.98402 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.73
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4