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

• ChemBase ID: 786704
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)Cn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-12-3-2-4-14-17(12)22-18(20-14)13-5-8-23(9-6-13)16(26)11-24-10-7-15(25)21-19(24)27/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H,20,22)(H,21,25,27)
• InChIKey: AAKRQSDHPWSIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.745545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32375365
• LogD (pH = 7.4): 0.6700741
• Log P: 0.6792244
• Molar Refractivity: 98.7548 cm^3
• Polarizability: 38.602966 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: 0.88
• LOG S: -2.63
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3