3-[4-(methylamino)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 625465
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C18H24N4O/c1-19-17-7-9-21-18(22-17)14-10-13(11-16(23)12-14)5-6-15-4-2-3-8-20-15/h7,9-12,15,20,23H,2-6,8H2,1H3,(H,19,21,22)
• InChIKey: KSLRVGMYHWAEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methylamino)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-[4-(methylamino)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-[4-(methylamino)pyrimidin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40371
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.27620775
• LogD (pH = 7.4): 0.68211555
• Log P: 2.37406
• Molar Refractivity: 105.0378 cm^3
• Polarizability: 36.01576 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.57
• LOG S: -2.08
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5