5-(2,6-dimethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 628663
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C18H25N5O2/c1-4-23-10-6-7-13(23)11-19-18-21-14(12-20-22-18)17-15(24-2)8-5-9-16(17)25-3/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3,(H,19,21,22)
• InChIKey: LGWUOLWFWGQMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.34
• LOG S: -2.72
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 100.3949 cm^3
• Polarizability: 38.481533 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.340562
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3631347
• LogD (pH = 7.4): 0.27698106
• Log P: 1.7802799