N,4-dimethyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 843751
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H28N4OS/c1-16-18(26-20(21-2)22-16)19(25)24-13-7-12-23(14-15-24)11-6-10-17-8-4-3-5-9-17/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,21,22)
• InChIKey: RYYCUTYKYSTDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N,4-dimethyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N,4-dimethyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22083555
• LogD (pH = 7.4): 1.9879909
• Log P: 2.715651
• Molar Refractivity: 109.065 cm^3
• Polarizability: 40.733467 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.67
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6