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

• ChemBase ID: 733253
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1nn2c(c1)CN(CCC2)C(C)C)C
• InChI: InChI=1S/C18H27N7O/c1-13(2)24-6-5-7-25-15(12-24)8-16(22-25)17(26)23(4)11-14-9-20-18(19-3)21-10-14/h8-10,13H,5-7,11-12H2,1-4H3,(H,19,20,21)
• InChIKey: LVSAIBBOVWHZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555765
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4718472
• LogD (pH = 7.4): 0.1831868
• Log P: 0.5606912
• Molar Refractivity: 115.3619 cm^3
• Polarizability: 38.065403 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: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.36
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5