3-(1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)adamantan-1-ol

• ChemBase ID: 745101
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nc(nc2c1cccc2)CCN)NC(C12CC3(CC(C2)CC(C1)C3)O)C
• Canonical SMILES: NCCc1nc(NC(C23CC4CC(C2)CC(C3)(C4)O)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-14(21-9-15-8-16(10-21)12-22(27,11-15)13-21)24-20-17-4-2-3-5-18(17)25-19(26-20)6-7-23/h2-5,14-16,27H,6-13,23H2,1H3,(H,24,25,26)
• InChIKey: GBHPZYOFWKXCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)adamantan-1-ol
• IUPAC Traditional name: 3-(1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)adamantan-1-ol
• Synonyms: 3-(1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}ethyl)adamantan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744022
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32422394
• LogD (pH = 7.4): 0.8253305
• Log P: 2.825356
• Molar Refractivity: 108.2767 cm^3
• Polarizability: 42.867645 Å^3
• Polar Surface Area: 84.06 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: 2.67
• LOG S: -3.15
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5