6-methyl-2-{2-[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 729520
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)cc(n2)C)c(sc2c1cccc2)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1ccnc1c1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H18N4OS/c1-12-11-17(24)22-16(21-12)7-9-23-10-8-20-19(23)18-13(2)25-15-6-4-3-5-14(15)18/h3-6,8,10-11H,7,9H2,1-2H3,(H,21,22,24)
• InChIKey: RPUCIDCTVOOZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{2-[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-{2-[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]ethyl}-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-{2-[2-(2-methyl-1-benzothien-3-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.244464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.790162
• LogD (pH = 7.4): 3.2383986
• Log P: 3.2564383
• Molar Refractivity: 110.7166 cm^3
• Polarizability: 39.122562 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -5.2
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4