2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(2-{[(3R)-3-methylpiperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one

• ChemBase ID: 677291
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1Cc2n(nc(c2)CN2C[C@H](NCC2)C)CC1
• Canonical SMILES: C[C@H]1NCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H28N8O/c1-13-7-17(19)26(21-13)12-18(27)24-5-6-25-16(11-24)8-15(22-25)10-23-4-3-20-14(2)9-23/h7-8,14,20H,3-6,9-12,19H2,1-2H3/t14-/m1/s1
• InChIKey: WBIXGOLJFVZBLW-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(2-{[(3R)-3-methylpiperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-{[(3R)-3-methylpiperazin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• Synonyms: 3-methyl-1-{2-[2-{[(3R)-3-methyl-1-piperazinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.447532
• LogD (pH = 7.4): -3.1728735
• Log P: -1.2844414
• Molar Refractivity: 125.826 cm^3
• Polarizability: 39.509113 Å^3
• Polar Surface Area: 97.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -2.28
• Polar Surface Area: 97.24 Å^2
• Rotatable Bonds: 4