1-(2-aminopyridine-4-carbonyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 609761
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(CN(C(=O)c2cc(ncc2)N)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccnc(c1)N)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)15-11-21(18(24)14-5-7-20-16(19)9-14)8-6-17(23)22(15)10-13-3-4-13/h5,7,9,12-13,15H,3-4,6,8,10-11H2,1-2H3,(H2,19,20)
• InChIKey: UPWZEWQPSZXNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridine-4-carbonyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-aminopyridine-4-carbonyl)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-(2-aminoisonicotinoyl)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96686846
• LogD (pH = 7.4): 1.0858577
• Log P: 1.0876255
• Molar Refractivity: 93.5738 cm^3
• Polarizability: 35.267643 Å^3
• Polar Surface Area: 79.53 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: 0.94
• LOG S: -2.41
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4