2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylsulfanyl)butanamide

• ChemBase ID: 865683
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCCc1nc(C)c2c(n1)CCCC2)O
• InChI: InChI=1S/C16H25N3O2S/c1-11-12-5-3-4-6-13(12)19-15(18-11)7-9-17-16(21)14(20)8-10-22-2/h14,20H,3-10H2,1-2H3,(H,17,21)
• InChIKey: YVXWJLWDZZSIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• Synonyms: 2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylthio)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.148159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5500575
• LogD (pH = 7.4): 1.5503949
• Log P: 1.5504
• Molar Refractivity: 89.7843 cm^3
• Polarizability: 34.574432 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.23
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7