1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 859589
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(nc(nc(c1)CN)C)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C16H27N5O/c1-12-18-13(10-17)9-16(19-12)20-7-4-14(5-8-20)21-6-2-3-15(22)11-21/h9,14-15,22H,2-8,10-11,17H2,1H3
• InChIKey: KKOXNRZUKOEKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.672529
• LogD (pH = 7.4): -2.4161005
• Log P: 0.45273876
• Molar Refractivity: 88.9946 cm^3
• Polarizability: 33.908024 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: 0.16
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3