N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 684656
• Molecular Formular: C16H13N7
• Molecular Mass: 303.32132
• Monoisotopic Mass: 303.12324345
• SMILES: c12n(ncc1CNc1nc(c3cnccc3)ccn1)cccn2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H13N7/c1-3-12(9-17-5-1)14-4-7-19-16(22-14)20-10-13-11-21-23-8-2-6-18-15(13)23/h1-9,11H,10H2,(H,19,20,22)
• InChIKey: AZQGPUCXFJXOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3945711
• LogD (pH = 7.4): 1.4205619
• Log P: 1.4209027
• Molar Refractivity: 97.7976 cm^3
• Polarizability: 33.223557 Å^3
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.4
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 4