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

• ChemBase ID: 623639
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: n1(c(nnc1)CCNc1ncccn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1ncccn1
• InChI: InChI=1S/C11H16N6O/c1-18-8-7-17-9-15-16-10(17)3-6-14-11-12-4-2-5-13-11/h2,4-5,9H,3,6-8H2,1H3,(H,12,13,14)
• InChIKey: UTHOIYUHVATHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6704921
• LogD (pH = 7.4): -0.6663226
• Log P: -0.66626924
• Molar Refractivity: 70.6123 cm^3
• Polarizability: 24.99688 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: -0.29
• LOG S: -2.44
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7