5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 774845
• Molecular Formular: C20H28N4S
• Molecular Mass: 356.52812
• Monoisotopic Mass: 356.20346792
• SMILES: c1(ncc(s1)CN1CCN(C2Cc3c(C2)cccc3)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H28N4S/c1-22(2)20-21-14-19(25-20)15-23-8-5-9-24(11-10-23)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,14,18H,5,8-13,15H2,1-2H3
• InChIKey: RNPNQOMYVYHZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15747644
• LogD (pH = 7.4): 1.7106819
• Log P: 3.5180378
• Molar Refractivity: 106.758 cm^3
• Polarizability: 40.52687 Å^3
• Polar Surface Area: 22.61 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: 2.26
• LOG S: -2.72
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4