N-methyl-3-[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide

• ChemBase ID: 790298
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CCN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C14H21N5O/c1-9-8-13(18(5)7-6-12(20)15-4)19-14(16-9)10(2)11(3)17-19/h8H,6-7H2,1-5H3,(H,15,20)
• InChIKey: ROBOCDKBVOGPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• IUPAC Traditional name: N-methyl-3-[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• Synonyms: N~1~,N~3~-dimethyl-N~3~-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7578741
• LogD (pH = 7.4): 0.7581946
• Log P: 0.75819874
• Molar Refractivity: 89.1826 cm^3
• Polarizability: 29.236685 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -2.1
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4