N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 679787
• Molecular Formular: C18H29N7S
• Molecular Mass: 375.53476
• Monoisotopic Mass: 375.22051496
• SMILES: n1(c(nnc1)SCCNC1CCN(c2nc(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCSc1nncn1C
• InChI: InChI=1S/C18H29N7S/c1-4-5-16-12-17(22-14(2)21-16)25-9-6-15(7-10-25)19-8-11-26-18-23-20-13-24(18)3/h12-13,15,19H,4-11H2,1-3H3
• InChIKey: IEOFBGLEKNNYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.424643
• LogD (pH = 7.4): -0.039479643
• Log P: 2.127226
• Molar Refractivity: 110.6567 cm^3
• Polarizability: 40.93955 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -2.78
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 8