5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyridine-2,4-diol

• ChemBase ID: 621696
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnc(cc1O)O)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)15-11-21(7-3-6-20(15)10-13-4-5-13)18(24)14-9-19-17(23)8-16(14)22/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H2,19,22,23)
• InChIKey: GPPGVAFKNXOHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyridine-2,4-diol
• IUPAC Traditional name: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]pyridine-2,4-diol
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2,4-pyridinediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.586386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.559087
• LogD (pH = 7.4): 0.9742125
• Log P: 1.9514382
• Molar Refractivity: 93.3201 cm^3
• Polarizability: 35.658382 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.57
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4