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

• ChemBase ID: 583590
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2c(=O)[nH]c(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H23N5O2/c1-12-5-3-7-16-18(12)24-19(23-16)14-6-4-8-25(11-14)17(26)9-15-10-21-13(2)22-20(15)27/h3,5,7,10,14H,4,6,8-9,11H2,1-2H3,(H,23,24)(H,21,22,27)
• InChIKey: FVEKYADQRIVPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-{2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.234819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6577084
• LogD (pH = 7.4): 0.9871717
• Log P: 0.9995569
• Molar Refractivity: 101.6234 cm^3
• Polarizability: 39.94909 Å^3
• Polar Surface Area: 90.45 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: 1.61
• LOG S: -3.24
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3