3-[(dimethylamino)methyl]-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 536612
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1c(nccc1CN1CC(CN(C)C)(O)CCC1)C(C)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)15-17-8-6-14(18-15)10-20-9-5-7-16(21,12-20)11-19(3)4/h6,8,13,21H,5,7,9-12H2,1-4H3
• InChIKey: LUCRZHFPGAYSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(2-isopropyl-4-pyrimidinyl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4133718
• LogD (pH = 7.4): -0.6192638
• Log P: 1.3813084
• Molar Refractivity: 85.9808 cm^3
• Polarizability: 33.501236 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -0.38
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5