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

• ChemBase ID: 565814
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(nc(ccn1)N)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6/c18-15-7-8-19-17(22-15)23-9-3-4-12(11-23)10-16-20-13-5-1-2-6-14(13)21-16/h1-2,5-8,12H,3-4,9-11H2,(H,20,21)(H2,18,19,22)
• InChIKey: ZJJWEWMBDJIHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61865157
• LogD (pH = 7.4): 2.33759
• Log P: 2.5476773
• Molar Refractivity: 91.7563 cm^3
• Polarizability: 34.97074 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -4.19
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3