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

• ChemBase ID: 399123
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1c([nH]c2c1cccc2)CC1CN(c2cc(ncn2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6/c18-15-9-17(20-11-19-15)23-7-3-4-12(10-23)8-16-21-13-5-1-2-6-14(13)22-16/h1-2,5-6,9,11-12H,3-4,7-8,10H2,(H,21,22)(H2,18,19,20)
• InChIKey: SFEIVYVKAULTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2597528
• LogD (pH = 7.4): 2.2241378
• Log P: 2.4633486
• Molar Refractivity: 92.1238 cm^3
• Polarizability: 34.966404 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: 2.27
• LOG S: -3.39
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3