6-methyl-2-[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 516387
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)cc(n1)C)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCc2nc(C)cc(=O)[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6O/c1-3-4-12-10-15(22-14(20-12)6-8-18-22)17-7-5-13-19-11(2)9-16(23)21-13/h6,8-10,17H,3-5,7H2,1-2H3,(H,19,21,23)
• InChIKey: QNKBLGFOUSDFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-{2-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1227163
• LogD (pH = 7.4): 1.117417
• Log P: 1.122847
• Molar Refractivity: 100.3492 cm^3
• Polarizability: 32.839237 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.02
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6