1-[(5-{[4-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea

• ChemBase ID: 381067
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)19(26)21-12-17-11-18-14-24(9-10-25(18)22-17)13-16-5-3-15(4-6-16)7-8-20/h3-6,11H,7-10,12-14,20H2,1-2H3,(H,21,26)
• InChIKey: KIKZOCLAPQUZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{[4-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(5-{[4-(2-aminoethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• Synonyms: N'-({5-[4-(2-aminoethyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.260803
• LogD (pH = 7.4): -2.114293
• Log P: 0.36977512
• Molar Refractivity: 115.1187 cm^3
• Polarizability: 39.64586 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -2.67
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 6