7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 822742
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: n12c(sc(n1)C1CC1)nc(cc2=O)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(=O)n2c(n1)sc(n2)C1CC1
• InChI: InChI=1S/C16H21N5O3S/c1-10(22)20-5-4-19(8-13(23)9-20)7-12-6-14(24)21-16(17-12)25-15(18-21)11-2-3-11/h6,11,13,23H,2-5,7-9H2,1H3
• InChIKey: WWUZHNBBNHCNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.56738913
• LogD (pH = 7.4): -0.14972721
• Log P: -0.14068002
• Molar Refractivity: 95.3155 cm^3
• Polarizability: 36.24387 Å^3
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.14
• LOG S: -2.19
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 3