1-[2-(2-aminoethyl)quinazolin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 689868
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)(C(=O)N)N2CCCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C21H30N6O/c22-11-8-18-24-17-7-3-2-6-16(17)19(25-18)26-14-9-21(10-15-26,20(23)28)27-12-4-1-5-13-27/h2-3,6-7H,1,4-5,8-15,22H2,(H2,23,28)
• InChIKey: QFDBYJWNKFNYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-aminoethyl)quinazolin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2-aminoethyl)quinazolin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-[2-(2-aminoethyl)quinazolin-4-yl]-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.2157707
• LogD (pH = 7.4): -1.2778813
• Log P: 1.647674
• Molar Refractivity: 111.7658 cm^3
• Polarizability: 43.85765 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.833588
• H Acceptors: 6
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.33
• LOG S: -3.13
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2