1-(pyrazine-2-carbonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine

• ChemBase ID: 538933
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n12nc(cc1CNCCC2)CNC1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N7O/c26-18(17-13-20-5-6-21-17)24-8-2-14(3-9-24)22-11-15-10-16-12-19-4-1-7-25(16)23-15/h5-6,10,13-14,19,22H,1-4,7-9,11-12H2
• InChIKey: OOADTRLKRVALCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazine-2-carbonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• IUPAC Traditional name: 1-(pyrazine-2-carbonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• Synonyms: 1-(pyrazin-2-ylcarbonyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -7.115745
• LogD (pH = 7.4): -3.79196
• Log P: -1.5339082
• Molar Refractivity: 109.4161 cm^3
• Polarizability: 37.71839 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.86
• LOG S: -1.51
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4