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

• ChemBase ID: 331444
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-25-17-10-16(22-18(19)23-17)24-8-4-5-12(11-24)9-15-20-13-6-2-3-7-14(13)21-15/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,20,21)(H2,19,22,23)
• InChIKey: DPRKDDOZISGLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517272
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9961364
• LogD (pH = 7.4): 2.841636
• Log P: 2.9844635
• Molar Refractivity: 98.533 cm^3
• Polarizability: 37.483273 Å^3
• Polar Surface Area: 92.95 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: 3.1
• LOG S: -4.32
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4