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

• ChemBase ID: 608763
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-5-20-19-21-13(4)17(26-19)18(25)22-9-8-16(24)23(10-14-6-7-14)15(11-22)12(2)3/h12,14-15H,5-11H2,1-4H3,(H,20,21)
• InChIKey: BRQXLGPJNANAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.341138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9760224
• LogD (pH = 7.4): 1.9762025
• Log P: 1.9762049
• Molar Refractivity: 104.7165 cm^3
• Polarizability: 39.420013 Å^3
• Polar Surface Area: 65.54 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: 1.35
• LOG S: -3.11
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6