N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine

• ChemBase ID: 723598
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: n1(c(nnc1)CCNc1ncncc1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1ccncn1
• InChI: InChI=1S/C11H16N6O/c1-18-7-6-17-9-15-16-11(17)3-5-13-10-2-4-12-8-14-10/h2,4,8-9H,3,5-7H2,1H3,(H,12,13,14)
• InChIKey: WPFZFISFCJFKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine
• Synonyms: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9865502
• LogD (pH = 7.4): -0.75461644
• Log P: -0.7505977
• Molar Refractivity: 70.9798 cm^3
• Polarizability: 24.992792 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -1.71
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7