N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 691801
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1nncc(n1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-26(15-17-10-11-27(16-17)12-13-28-2)22-24-21(14-23-25-22)20-9-5-7-18-6-3-4-8-19(18)20/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: DXJPINOHNSJLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• Synonyms: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methyl-5-(1-naphthyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.17736028
• LogD (pH = 7.4): 1.4942368
• Log P: 2.9167674
• Molar Refractivity: 114.7874 cm^3
• Polarizability: 45.391502 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -2.84
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6