5-(2H-1,3-benzodioxol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 470886
• Molecular Formular: C21H22N6O3
• Molecular Mass: 406.43778
• Monoisotopic Mass: 406.17533859
• SMILES: n1c(nncc1c1cc2c(OCO2)cc1)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)C(c1ccccn1)CNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N6O3/c1-2-6-22-16(3-1)18(27-7-9-28-10-8-27)13-23-21-25-17(12-24-26-21)15-4-5-19-20(11-15)30-14-29-19/h1-6,11-12,18H,7-10,13-14H2,(H,23,25,26)
• InChIKey: YJNCELQQZNZUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17351
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.2856964
• LogD (pH = 7.4): 1.4751681
• Log P: 1.4782118
• Molar Refractivity: 112.0289 cm^3
• Polarizability: 43.44578 Å^3
• Polar Surface Area: 94.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.8
• LOG S: -2.31
• Polar Surface Area: 94.52 Å^2
• Rotatable Bonds: 6