3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 369750
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)O)CC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-14(2)20-19(23-7-3-4-8-23)21-18(13)24-9-10-25-16(12-24)11-15(22-25)5-6-17(26)27/h11H,3-10,12H2,1-2H3,(H,26,27)
• InChIKey: BCCAQJUMKFHFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.791213
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.29537198
• LogD (pH = 7.4): -0.015376768
• Log P: 0.27932888
• Molar Refractivity: 115.922 cm^3
• Polarizability: 38.173218 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -3.13
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5