2-{4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid

• ChemBase ID: 490228
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2c(CC(=O)O)cncn2)CCC1
• Canonical SMILES: OC(=O)Cc1cncnc1N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O2/c1-12-4-2-6-15-17(12)23-18(22-15)13-5-3-7-24(10-13)19-14(8-16(25)26)9-20-11-21-19/h2,4,6,9,11,13H,3,5,7-8,10H2,1H3,(H,22,23)(H,25,26)
• InChIKey: RRXAKMJIUZIQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid
• Synonyms: {4-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7708
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9687255
• LogD (pH = 7.4): 0.031566963
• Log P: 0.9298414
• Molar Refractivity: 98.8066 cm^3
• Polarizability: 37.93645 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -3.36
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4