methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 713139
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nn2c(c1)CN(c1nc(N3CCC(CC3)O)ccn1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H24N6O3/c1-27-17(26)15-11-13-12-23(7-2-8-24(13)21-15)18-19-6-3-16(20-18)22-9-4-14(25)5-10-22/h3,6,11,14,25H,2,4-5,7-10,12H2,1H3
• InChIKey: XXLOOXRFSUKAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.123618476
• LogD (pH = 7.4): 0.90119416
• Log P: 1.0072227
• Molar Refractivity: 113.5065 cm^3
• Polarizability: 37.381493 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -2.81
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4