5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 676850
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c(nc(nc1C)N)C)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H23N7O2/c1-10-14(11(2)21-18(19)20-10)8-16(26)24-5-6-25-13(9-24)7-15(23-25)17(27)22-12-3-4-12/h7,12H,3-6,8-9H2,1-2H3,(H,22,27)(H2,19,20,21)
• InChIKey: NQNVKBKOPFEJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165887
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9041234
• LogD (pH = 7.4): -0.7356136
• Log P: -0.73296577
• Molar Refractivity: 111.7137 cm^3
• Polarizability: 37.006233 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -2.22
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 4