N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 864941
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H21N7OS/c1-23-12-21-22-17(23)26-15-6-5-14(25-15)10-20-13-4-2-9-24(11-13)16-18-7-3-8-19-16/h3,5-8,12-13,20H,2,4,9-11H2,1H3
• InChIKey: PRQLVBKUCLVESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6257664
• LogD (pH = 7.4): 1.1082114
• Log P: 1.8294911
• Molar Refractivity: 103.5144 cm^3
• Polarizability: 38.37122 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.03
• LOG S: -4.63
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 6