1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 778123
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1(C2(C(=O)O)CCN(c3nc(c(cn3)C)N)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N)C)n1cnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12-10-20-17(22-15(12)19)23-8-6-18(7-9-23,16(25)26)24-11-21-13-4-2-3-5-14(13)24/h2-5,10-11H,6-9H2,1H3,(H,25,26)(H2,19,20,22)
• InChIKey: YQGVBWSEUOINDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-benzimidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5097694
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.20030479
• LogD (pH = 7.4): -0.07352489
• Log P: 0.33711737
• Molar Refractivity: 98.6046 cm^3
• Polarizability: 37.324528 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -3.97
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3