N-ethyl-4-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 621275
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H22N6OS/c1-3-17-16-20-12(2)13(24-16)14(23)21-8-5-9-22(11-10-21)15-18-6-4-7-19-15/h4,6-7H,3,5,8-11H2,1-2H3,(H,17,20)
• InChIKey: DLVUTTKTSRVRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-ethyl-4-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-ethyl-4-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.341757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2587869
• LogD (pH = 7.4): 1.261122
• Log P: 1.2611519
• Molar Refractivity: 96.9538 cm^3
• Polarizability: 35.010098 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.42
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4