5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 576534
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N6O/c1-2-20-19-21-10-14(11-22-19)18(26)25-9-5-6-13(12-25)17-23-15-7-3-4-8-16(15)24-17/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: RIHOOXHRCSMCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.492367
• LogD (pH = 7.4): 1.6877846
• Log P: 1.6910325
• Molar Refractivity: 101.4759 cm^3
• Polarizability: 38.583218 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.44
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4