2-methyl-6-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase ID: 817632
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n12c(nc(cc1NCCc1nc(nc(c1)O)C)C(C)C)ccn2
• Canonical SMILES: Oc1cc(CCNc2cc(nc3n2ncc3)C(C)C)nc(n1)C
• InChI: InChI=1S/C16H20N6O/c1-10(2)13-9-15(22-14(21-13)5-7-18-22)17-6-4-12-8-16(23)20-11(3)19-12/h5,7-10,17H,4,6H2,1-3H3,(H,19,20,23)
• InChIKey: HVPNJYWNWNCFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-[2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• Synonyms: 6-{2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700769
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6667724
• LogD (pH = 7.4): 2.6668608
• Log P: 2.6668642
• Molar Refractivity: 99.3865 cm^3
• Polarizability: 32.764736 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.37
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 5