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

• ChemBase ID: 612788
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c12n(nc(c1)CNC(=O)c1nc(nc(c1)C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N7O2/c1-12-8-16(21-13(2)20-12)17(26)19-10-14-9-15-11-24(18(27)23(3)4)6-5-7-25(15)22-14/h8-9H,5-7,10-11H2,1-4H3,(H,19,26)
• InChIKey: UOYCQDBJFDFCFR-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}-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,6-dimethylpyrimidine-4-carboxamide
• Synonyms: 2-({[(2,6-dimethylpyrimidin-4-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3957428
• LogD (pH = 7.4): -0.39560348
• Log P: -0.39560157
• Molar Refractivity: 112.593 cm^3
• Polarizability: 37.716095 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: 0.17
• LOG S: -3.36
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 3