4-(cyclopropylmethyl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 543182
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-13(2)16-10-22(8-7-18(24)23(16)9-14-5-6-14)19(25)15-12-26-17(20-15)11-21(3)4/h12-14,16H,5-11H2,1-4H3
• InChIKey: FDICPWKCNSIKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81982785
• LogD (pH = 7.4): 1.5723504
• Log P: 1.5989727
• Molar Refractivity: 103.4229 cm^3
• Polarizability: 39.8805 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -2.7
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6