5-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase ID: 596941
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C(=O)c1cnc(nc1)Nc1ccccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C21H25N7O/c1-26(2)14-18-11-19-15-27(9-6-10-28(19)25-18)20(29)16-12-22-21(23-13-16)24-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: TZLKMMXWCLWMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{2-[(dimethylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[2-[(dimethylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808039
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2244082
• LogD (pH = 7.4): 1.248441
• Log P: 1.4500774
• Molar Refractivity: 124.3367 cm^3
• Polarizability: 42.193394 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: -0.18
• LOG S: -3.21
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5