N-({5-[4-(dimethylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 736381
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1c(N2Cc3n(nc(c3)CNC(=O)C3CCC3)CCC2)nccc1N(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)c1nccc(n1)N(C)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)17-7-8-20-19(22-17)25-9-4-10-26-16(13-25)11-15(23-26)12-21-18(27)14-5-3-6-14/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: WCVZZPCTZRIHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[4-(dimethylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[4-(dimethylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[4-(dimethylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5907176
• LogD (pH = 7.4): 1.6315527
• Log P: 1.7502877
• Molar Refractivity: 117.5241 cm^3
• Polarizability: 39.00072 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: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -3.06
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5