N-({5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase ID: 672855
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H23N7O/c1-11(25)19-9-12-8-13-10-23(6-7-24(13)22-12)17-20-15-5-3-4-14(15)16(18-2)21-17/h8H,3-7,9-10H2,1-2H3,(H,19,25)(H,18,20,21)
• InChIKey: KBJYRXMPPJVPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC Traditional name: N-({5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• Synonyms: N-({5-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634987
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.804638
• LogD (pH = 7.4): 0.4990917
• Log P: 0.7122988
• Molar Refractivity: 108.8811 cm^3
• Polarizability: 35.178856 Å^3
• Polar Surface Area: 87.97 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: 1.13
• LOG S: -2.65
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4