N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 762032
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)C)c1cnccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H23N7O/c1-14-10-19(25-20(23-14)15-4-2-7-22-12-15)27-8-3-9-28-17(13-27)11-18(26-28)21(29)24-16-5-6-16/h2,4,7,10-12,16H,3,5-6,8-9,13H2,1H3,(H,24,29)
• InChIKey: JHWAPQLJXNUOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168749
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4401302
• LogD (pH = 7.4): 1.8643615
• Log P: 1.8736839
• Molar Refractivity: 132.4143 cm^3
• Polarizability: 41.419716 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.35
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4