5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 404469
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)17-12-22(8-4-7-21(17)11-15-5-6-15)19(24)16-10-20-14(3)9-18(16)23/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,20,23)
• InChIKey: RUIUSBPUVSLUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4831929
• LogD (pH = 7.4): 0.13004218
• Log P: 1.6952038
• Molar Refractivity: 97.3973 cm^3
• Polarizability: 36.99744 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.69
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4