5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 858913
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-23-18(26)13(10-20-19(23)27)9-16(25)24-8-4-5-12(11-24)17-21-14-6-2-3-7-15(14)22-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,20,27)(H,21,22)
• InChIKey: YOVCLWMAUMTHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.529589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16502108
• LogD (pH = 7.4): 0.3600593
• Log P: 0.36360452
• Molar Refractivity: 98.0985 cm^3
• Polarizability: 38.679146 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3