1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}azepan-4-amine

• ChemBase ID: 367124
• Molecular Formular: C13H23N3S
• Molecular Mass: 253.40682
• Monoisotopic Mass: 253.16126875
• SMILES: n1c(csc1CN1CCC(N)CCC1)C(C)C
• Canonical SMILES: NC1CCCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C13H23N3S/c1-10(2)12-9-17-13(15-12)8-16-6-3-4-11(14)5-7-16/h9-11H,3-8,14H2,1-2H3
• InChIKey: NXZGSCRNCPRVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}azepan-4-amine
• IUPAC Traditional name: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]azepan-4-amine
• Synonyms: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7156389
• LogD (pH = 7.4): -1.1005378
• Log P: 1.7500346
• Molar Refractivity: 72.9554 cm^3
• Polarizability: 28.755621 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -2.37
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3