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

• ChemBase ID: 828021
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: Cc1cc(NCCc2nc(C)cc(=O)[nH]2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H20N6O/c1-9-7-14(22-16(19-9)11(3)12(4)21-22)17-6-5-13-18-10(2)8-15(23)20-13/h7-8,17H,5-6H2,1-4H3,(H,18,20,23)
• InChIKey: HHSWDUGBBGNPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-{2-[(2,3,5-trimethylpyrazolo[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): 0.622117
• LogD (pH = 7.4): 0.6171004
• Log P: 0.622534
• Molar Refractivity: 100.754 cm^3
• Polarizability: 32.682514 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -2.89
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4