N-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]pyridin-3-amine

• ChemBase ID: 861991
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCNc1cnccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCNc1cccnc1
• InChI: InChI=1S/C18H23N7/c1-4-15(13-19-5-1)21-7-3-9-24-11-8-22-18(24)17-12-16-14-20-6-2-10-25(16)23-17/h1,4-5,8,11-13,20-21H,2-3,6-7,9-10,14H2
• InChIKey: ODZKXZCWFADWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]pyridin-3-amine
• IUPAC Traditional name: N-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]pyridin-3-amine
• Synonyms: N-{3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]propyl}-3-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.995285
• LogD (pH = 7.4): -1.0552262
• Log P: 0.40050355
• Molar Refractivity: 120.5557 cm^3
• Polarizability: 37.58867 Å^3
• Polar Surface Area: 72.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.48
• LOG S: -0.7
• Polar Surface Area: 72.59 Å^2
• Rotatable Bonds: 6