1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]azepan-4-amine

• ChemBase ID: 660000
• Molecular Formular: C13H21N3OS
• Molecular Mass: 267.39034
• Monoisotopic Mass: 267.14053331
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C13H21N3OS/c1-9(2)12-15-11(8-18-12)13(17)16-6-3-4-10(14)5-7-16/h8-10H,3-7,14H2,1-2H3
• InChIKey: JUQQWKQUTKTOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]azepan-4-amine
• IUPAC Traditional name: 1-(2-isopropyl-1,3-thiazole-4-carbonyl)azepan-4-amine
• Synonyms: 1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6080419
• LogD (pH = 7.4): -1.0647196
• Log P: 1.4110087
• Molar Refractivity: 73.4347 cm^3
• Polarizability: 28.255978 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -2.67
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2