2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase ID: 397740
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(CN(c2c(C#N)ccc(n2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)17-12-22(19-16(10-20)7-4-14(3)21-19)9-8-18(24)23(17)11-15-5-6-15/h4,7,13,15,17H,5-6,8-9,11-12H2,1-3H3
• InChIKey: WHQMPPXZWUQQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-6-methylpyridine-3-carbonitrile
• Synonyms: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7094114
• LogD (pH = 7.4): 2.7140102
• Log P: 2.7140694
• Molar Refractivity: 94.7433 cm^3
• Polarizability: 36.01678 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.17
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4