3-(2-amino-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 440781
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: n1c(scc1CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4OS/c21-20-22-17(14-26-20)6-7-19(25)24-9-3-8-23(10-11-24)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-5,14,18H,3,6-13H2,(H2,21,22)
• InChIKey: RDCZHVXBCPEVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 4-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96581495
• LogD (pH = 7.4): 0.80664897
• Log P: 2.1038742
• Molar Refractivity: 105.8034 cm^3
• Polarizability: 40.206425 Å^3
• Polar Surface Area: 62.46 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: 2.66
• LOG S: -4.17
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4