3,3-dimethyl-1-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea

• ChemBase ID: 580585
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H28N8O/c1-4-5-19-17-20-9-14(10-21-17)12-25-6-7-26-16(13-25)8-15(23-26)11-22-18(27)24(2)3/h8-10H,4-7,11-13H2,1-3H3,(H,22,27)(H,19,20,21)
• InChIKey: ZXPIGUWXJFGDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• IUPAC Traditional name: 3,3-dimethyl-1-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• Synonyms: N,N-dimethyl-N'-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.541226
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3600236
• LogD (pH = 7.4): -0.058871616
• Log P: 0.062729605
• Molar Refractivity: 117.967 cm^3
• Polarizability: 39.412308 Å^3
• Polar Surface Area: 91.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.7
• LOG S: -2.63
• Polar Surface Area: 91.21 Å^2
• Rotatable Bonds: 7