1-(cyclopropylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 575499
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H26N4OS/c1-13(2)16-12-21(7-3-6-20(16)10-14-4-5-14)17(23)15-11-22-8-9-24-18(22)19-15/h8-9,11,13-14,16H,3-7,10,12H2,1-2H3
• InChIKey: FIQDVBNLRKKXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-isopropyl-1,4-diazepane
• Synonyms: 6-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8564614
• LogD (pH = 7.4): 0.57210094
• Log P: 2.4688203
• Molar Refractivity: 108.2841 cm^3
• Polarizability: 36.991615 Å^3
• Polar Surface Area: 40.85 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: 3.47
• LOG S: -4.69
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4