5-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 642886
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cc2c(=O)[nH]cnc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1nc2c(s1)cccc2)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C18H19N5O2S/c24-16(10-13-11-19-12-20-17(13)25)22-6-3-7-23(9-8-22)18-21-14-4-1-2-5-15(14)26-18/h1-2,4-5,11-12H,3,6-10H2,(H,19,20,25)
• InChIKey: MKIASIHNJCQPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2246242
• LogD (pH = 7.4): 1.2211492
• Log P: 1.2251797
• Molar Refractivity: 99.0563 cm^3
• Polarizability: 38.466766 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.41
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3