[1-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)piperidin-3-yl]methanol

• ChemBase ID: 430839
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCCN1CC(CO)CCC1
• Canonical SMILES: NCCc1nc(NCCCN2CCCC(C2)CO)c2c(n1)cccc2
• InChI: InChI=1S/C19H29N5O/c20-9-8-18-22-17-7-2-1-6-16(17)19(23-18)21-10-4-12-24-11-3-5-15(13-24)14-25/h1-2,6-7,15,25H,3-5,8-14,20H2,(H,21,22,23)
• InChIKey: ZFGZYRNWWLOFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)piperidin-3-yl]methanol
• Synonyms: [1-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431465
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.2344446
• LogD (pH = 7.4): -2.5322359
• Log P: 1.2958564
• Molar Refractivity: 103.3193 cm^3
• Polarizability: 40.32699 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.41
• LOG S: -1.9
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8