N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 853501
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1cc2n(n1)CCCNC2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H24N6O/c1-12-14-4-2-5-15(14)22-17(21-12)6-8-20-18(25)16-10-13-11-19-7-3-9-24(13)23-16/h10,19H,2-9,11H2,1H3,(H,20,25)
• InChIKey: QSGUHEULQLHEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.967438 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.060007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0887892
• LogD (pH = 7.4): -0.33599728
• Log P: 0.55180675
• Molar Refractivity: 107.1223 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.04