N-(1-benzylpiperidin-3-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 356870
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c2nc(nnc2)NC2CN(Cc3ccccc3)CCC2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-9-10-19(26-15)18-12-21-24-20(23-18)22-17-8-5-11-25(14-17)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,23,24)
• InChIKey: ZEAVZHAXSCLEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• Synonyms: N-(1-benzyl-3-piperidinyl)-5-(5-methyl-2-furyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17819291
• LogD (pH = 7.4): 1.5670921
• Log P: 2.7230954
• Molar Refractivity: 104.8731 cm^3
• Polarizability: 39.841972 Å^3
• Polar Surface Area: 67.08 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: 4.36
• LOG S: -4.17
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5