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

• ChemBase ID: 822654
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC(CN1CCCC1)(C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H34N6O/c1-19(2,14-23-7-5-6-8-23)15-24-9-10-25-17(13-24)11-16(21-25)12-20-18(26)22(3)4/h11H,5-10,12-15H2,1-4H3,(H,20,26)
• InChIKey: LXEOQBFGMJTUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0651422
• LogD (pH = 7.4): -1.8923216
• Log P: 0.6869492
• Molar Refractivity: 116.4625 cm^3
• Polarizability: 40.45527 Å^3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 6