1-(isoquinoline-3-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 570354
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-18-13-23(17-5-7-21-8-6-17)9-10-24(14-18)20(26)19-11-15-3-1-2-4-16(15)12-22-19/h1-8,11-12,18,25H,9-10,13-14H2
• InChIKey: LQGGYZVYTPEFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinoline-3-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(isoquinoline-3-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-(isoquinolin-3-ylcarbonyl)-4-pyridin-4-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3362405
• LogD (pH = 7.4): 0.48786077
• Log P: 1.3191253
• Molar Refractivity: 99.2053 cm^3
• Polarizability: 38.706493 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.2
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2