N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 713420
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncnc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cncnc1C)N(C)C
• InChI: InChI=1S/C17H23N7O2/c1-12-15(9-18-11-20-12)16(25)19-8-13-7-14-10-23(17(26)22(2)3)5-4-6-24(14)21-13/h7,9,11H,4-6,8,10H2,1-3H3,(H,19,25)
• InChIKey: PLWATGWGFZVHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide
• Synonyms: N,N-dimethyl-2-({[(4-methylpyrimidin-5-yl)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.052203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4202905
• LogD (pH = 7.4): -1.4202409
• Log P: -1.4202393
• Molar Refractivity: 108.3406 cm^3
• Polarizability: 35.95532 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.51
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 3