5-(2H-1,3-benzodioxol-5-yl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 322127
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c(nncc1c1cc2c(OCO2)cc1)NCc1ccc(CN2CCCC2)cc1
• Canonical SMILES: C1CCN(C1)Cc1ccc(cc1)CNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N5O2/c1-2-10-27(9-1)14-17-5-3-16(4-6-17)12-23-22-25-19(13-24-26-22)18-7-8-20-21(11-18)29-15-28-20/h3-8,11,13H,1-2,9-10,12,14-15H2,(H,23,25,26)
• InChIKey: UZIFLSCGHSDLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-N-[4-(1-pyrrolidinylmethyl)benzyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.893158
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4004093
• LogD (pH = 7.4): 0.9775822
• Log P: 2.949506
• Molar Refractivity: 113.9528 cm^3
• Polarizability: 43.65074 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.54
• LOG S: -3.72
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6