6-amino-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase ID: 593672
• Molecular Formular: C15H15N7O
• Molecular Mass: 309.3259
• Monoisotopic Mass: 309.13380814
• SMILES: n1c(nc(cc1N)O)CCNc1nc(c2ncccc2)ccn1
• Canonical SMILES: Nc1nc(CCNc2nccc(n2)c2ccccn2)nc(c1)O
• InChI: InChI=1S/C15H15N7O/c16-12-9-14(23)22-13(21-12)5-8-19-15-18-7-4-11(20-15)10-3-1-2-6-17-10/h1-4,6-7,9H,5,8H2,(H,18,19,20)(H3,16,21,22,23)
• InChIKey: VRFIAUXUKUSTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• Synonyms: 6-amino-2-(2-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}ethyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.356212
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.027153
• LogD (pH = 7.4): 2.0297332
• Log P: 2.0297709
• Molar Refractivity: 87.8927 cm^3
• Polarizability: 32.891445 Å^3
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.0
• LOG S: -2.89
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 5