3-(5-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase ID: 345984
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CN(C1CCN(CC1)C)C)C2
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C18H29N5O3/c1-20-7-5-15(6-8-20)21(2)13-17(24)22-9-10-23-16(12-22)11-14(19-23)3-4-18(25)26/h11,15H,3-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: GEJVIBWPFQCEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• Synonyms: 3-{5-[N-methyl-N-(1-methyl-4-piperidinyl)glycyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.461065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.5258865
• LogD (pH = 7.4): -3.5871627
• Log P: -3.566977
• Molar Refractivity: 110.0487 cm^3
• Polarizability: 38.10501 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -2.75
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 6