4-(cyclopropylmethyl)-1-[2-(methylamino)pyridine-3-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 327162
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(CN(C(=O)c2c(nccc2)NC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-13(2)16-12-22(10-8-17(24)23(16)11-14-6-7-14)19(25)15-5-4-9-21-18(15)20-3/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3,(H,20,21)
• InChIKey: UCHGGBVMQIFXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.861248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8224252
• LogD (pH = 7.4): 2.0357256
• Log P: 2.0393295
• Molar Refractivity: 99.0672 cm^3
• Polarizability: 37.10595 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.68
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5