1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 620161
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n1c(N2CCC(CC2)(CN2CCCC2)O)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C16H27N5O/c1-2-17-14-5-8-18-15(19-14)21-11-6-16(22,7-12-21)13-20-9-3-4-10-20/h5,8,22H,2-4,6-7,9-13H2,1H3,(H,17,18,19)
• InChIKey: QFMQAGADASQTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.04
• LOG S: -2.16
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -3.6637025
• LogD (pH = 7.4): -1.647296
• Log P: 0.9268792
• Molar Refractivity: 91.5268 cm^3
• Polarizability: 33.603172 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.328647
• H Acceptors: 6
• H Donor: 2