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

• ChemBase ID: 561558
• Molecular Formular: C21H29N7O
• Molecular Mass: 395.50126
• Monoisotopic Mass: 395.24335858
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)CC)N1CCCC1)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N7O/c1-2-15-12-19(24-21(23-15)26-8-3-4-9-26)27-10-5-11-28-17(14-27)13-18(25-28)20(29)22-16-6-7-16/h12-13,16H,2-11,14H2,1H3,(H,22,29)
• InChIKey: PTXWWYCYKBOHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[6-ethyl-2-(pyrrolidin-1-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-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-(6-ethyl-2-pyrrolidin-1-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): 1.0252824
• LogD (pH = 7.4): 2.3525949
• Log P: 2.6632705
• Molar Refractivity: 125.7026 cm^3
• Polarizability: 41.675667 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.54
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5