2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

• ChemBase ID: 421349
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(N2CC(N(CC3CC3)CCC2)C(C)C)c(C(=O)N)cccn1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)16-12-22(10-4-9-21(16)11-14-6-7-14)18-15(17(19)23)5-3-8-20-18/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3,(H2,19,23)
• InChIKey: IMVRITNSOLHMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1625326
• LogD (pH = 7.4): -0.18417759
• Log P: 2.300442
• Molar Refractivity: 93.9935 cm^3
• Polarizability: 35.570217 Å^3
• Polar Surface Area: 62.46 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: 2.44
• LOG S: -3.59
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5