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

• ChemBase ID: 584126
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(c1nc(ccn1)NC)C2
• Canonical SMILES: CNc1ccnc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C18H25N7O/c1-19-16-6-7-20-18(22-16)24-8-3-9-25-15(12-24)10-14(23-25)11-21-17(26)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,21,26)(H,19,20,22)
• InChIKey: KHYUBYLSTWTZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[4-(methylamino)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-(methylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[4-(methylamino)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: 13.653664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.08672663
• LogD (pH = 7.4): 0.9735824
• Log P: 1.115022
• Molar Refractivity: 113.2893 cm^3
• Polarizability: 37.165325 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -2.93
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5