1-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 355378
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c25-13-4-3-11-24(12-13)17-8-10-20-18(23-17)19-9-7-16-21-14-5-1-2-6-15(14)22-16/h1-2,5-6,8,10,13,25H,3-4,7,9,11-12H2,(H,21,22)(H,19,20,23)
• InChIKey: NFPVHPOCCUGLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4329605
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.1540788
• LogD (pH = 7.4): 1.8146256
• Log P: 2.000174
• Molar Refractivity: 98.6572 cm^3
• Polarizability: 37.423214 Å^3
• Polar Surface Area: 89.96 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: 2.44
• LOG S: -3.75
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 5