[1-(2-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase ID: 769892
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCN1C(CO)CCCC1
• Canonical SMILES: NCCc1nc(NCCN2CCCCC2CO)c2c(n1)cccc2
• InChI: InChI=1S/C18H27N5O/c19-9-8-17-21-16-7-2-1-6-15(16)18(22-17)20-10-12-23-11-4-3-5-14(23)13-24/h1-2,6-7,14,24H,3-5,8-13,19H2,(H,20,21,22)
• InChIKey: WNWYZOMKXPWDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC Traditional name: [1-(2-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• Synonyms: [1-(2-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)piperidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11264
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.5894427
• LogD (pH = 7.4): -1.6862289
• Log P: 1.5719264
• Molar Refractivity: 98.1149 cm^3
• Polarizability: 38.481785 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.02
• LOG S: -2.32
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7