6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 438605
• Molecular Formular: C17H23N9S
• Molecular Mass: 385.48982
• Monoisotopic Mass: 385.17971278
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(nc(c2)N)SC)CCC1)C
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N9S/c1-24-15(10-25-7-5-19-11-25)22-23-16(24)12-4-3-6-26(9-12)14-8-13(18)20-17(21-14)27-2/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H2,18,20,21)
• InChIKey: QDVSLXGLYSNQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylthio)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8291439
• LogD (pH = 7.4): 0.9725886
• Log P: 1.4210459
• Molar Refractivity: 111.1249 cm^3
• Polarizability: 39.626553 Å^3
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.95
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 5