N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 339728
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(n(cnc1)CCOC)CNc1nc(c2ccncc2)ccn1
• Canonical SMILES: COCCn1cncc1CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C16H18N6O/c1-23-9-8-22-12-18-10-14(22)11-20-16-19-7-4-15(21-16)13-2-5-17-6-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,19,20,21)
• InChIKey: STCRFAKRYMRQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(4-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01558
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22539082
• LogD (pH = 7.4): 0.6876713
• Log P: 0.7194076
• Molar Refractivity: 88.8545 cm^3
• Polarizability: 34.111584 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: -0.26
• LOG S: -2.1
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7