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

• ChemBase ID: 629496
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n(c2c(c1)cccc2)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H26N6O/c1-23(2)20(27)21-12-16-11-18-14-25(8-9-26(18)22-16)13-17-10-15-6-4-5-7-19(15)24(17)3/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,21,27)
• InChIKey: CGRIJIMOVQXLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -2.35

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.930923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.018320719
• LogD (pH = 7.4): 1.1264552
• Log P: 1.1977847
• Molar Refractivity: 117.751 cm^3
• Polarizability: 41.481476 Å^3
• Polar Surface Area: 58.33 Å^2