1-[2-(methylamino)pyridine-3-carbonyl]-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol

• ChemBase ID: 494584
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C(=O)(N1CC(CN(CC=C(C)C)CC1)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC(C1)O)CC=C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)6-8-20-9-10-21(12-14(22)11-20)17(23)15-5-4-7-19-16(15)18-3/h4-7,14,22H,8-12H2,1-3H3,(H,18,19)
• InChIKey: GGALPCRKWLZHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)pyridine-3-carbonyl]-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[2-(methylamino)pyridine-3-carbonyl]-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol
• Synonyms: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64242136
• LogD (pH = 7.4): 1.067279
• Log P: 1.3488322
• Molar Refractivity: 94.411 cm^3
• Polarizability: 34.839443 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.13
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4