N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 651878
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1c([nH]c2c1cccc2)CCNc1cc(ncn1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6/c1-2-6-15-14(5-1)23-17(24-15)7-9-20-18-10-16(21-12-22-18)13-4-3-8-19-11-13/h1-2,5-6,10,12-13,19H,3-4,7-9,11H2,(H,23,24)(H,20,21,22)
• InChIKey: ILVAWBDQDFVSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435922
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9891427
• LogD (pH = 7.4): -0.41954392
• Log P: 1.8287371
• Molar Refractivity: 95.6482 cm^3
• Polarizability: 37.128826 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.14
• LOG S: -2.37
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5