5-{[methyl({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase ID: 735560
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n12c(cc(n1)CN(Cc1cnc(nc1)N)C)CN(Cc1oc(cc1)C)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccc(o1)C)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H25N7O/c1-14-3-4-18(27-14)13-25-5-6-26-17(12-25)7-16(23-26)11-24(2)10-15-8-21-19(20)22-9-15/h3-4,7-9H,5-6,10-13H2,1-2H3,(H2,20,21,22)
• InChIKey: LLQQVSJSINJATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[methyl({5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]methyl}pyrimidin-2-amine
• Synonyms: 5-{[methyl({5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47613922
• LogD (pH = 7.4): 0.70567805
• Log P: 0.7489514
• Molar Refractivity: 117.5096 cm^3
• Polarizability: 39.434124 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -2.2
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 6