2-({[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)-N-methylpyridine-3-carboxamide

• ChemBase ID: 739101
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c12n(nc(c1)CNc1c(C(=O)NC)cccn1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CNC(=O)c1cccnc1NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N7O2/c1-19-17(26)15-6-4-7-20-16(15)21-11-13-10-14-12-24(18(27)23(2)3)8-5-9-25(14)22-13/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,19,26)(H,20,21)
• InChIKey: LPGGSSLLPBYFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-({[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)-N-methylpyridine-3-carboxamide
• Synonyms: N,N-dimethyl-2-[({3-[(methylamino)carbonyl]pyridin-2-yl}amino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31523696
• LogD (pH = 7.4): -0.13151507
• Log P: -0.12853591
• Molar Refractivity: 115.4352 cm^3
• Polarizability: 38.04108 Å^3
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.67
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 4