5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 858859
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H28N6O/c1-14-16-6-3-4-7-17(16)23-19(22-14)8-9-21-20(27)18-12-15-13-25(2)10-5-11-26(15)24-18/h12H,3-11,13H2,1-2H3,(H,21,27)
• InChIKey: BPEDEIGPFZWXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15143909
• LogD (pH = 7.4): 1.2282659
• Log P: 1.3800017
• Molar Refractivity: 117.018 cm^3
• Polarizability: 39.642513 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.8
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4