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

• ChemBase ID: 734871
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(nc2c(n1C)cccc2)C1CN(c2nc(nc(c2)N)C)CCC1
• Canonical SMILES: Nc1nc(C)nc(c1)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N6/c1-12-20-16(19)10-17(21-12)24-9-5-6-13(11-24)18-22-14-7-3-4-8-15(14)23(18)2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21)
• InChIKey: XRPOKJCYOIILNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51601744
• LogD (pH = 7.4): 2.407396
• Log P: 3.3632236
• Molar Refractivity: 96.9928 cm^3
• Polarizability: 36.650475 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.71
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2