2-[4-(2-aminopyrimidin-4-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 592381
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: n1c(N2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)ccnc1N
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ccnc(n1)N
• InChI: InChI=1S/C18H32N6O/c1-14(2)22-8-4-15(5-9-22)24-11-10-23(13-16(24)6-12-25)17-3-7-20-18(19)21-17/h3,7,14-16,25H,4-6,8-13H2,1-2H3,(H2,19,20,21)
• InChIKey: HNZYHFTZEVACDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyrimidin-4-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-aminopyrimidin-4-yl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-4-pyrimidinyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -1.64

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.870843
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.7914224
• LogD (pH = 7.4): -1.7196692
• Log P: 0.6790304
• Molar Refractivity: 103.6073 cm^3
• Polarizability: 38.811577 Å^3
• Polar Surface Area: 81.75 Å^2