2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinazolin-4-amine

• ChemBase ID: 728575
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCc2c(C)nn(c2C)CCC)c2c(n1)cccc2
• InChI: InChI=1S/C19H26N6/c1-4-11-25-14(3)16(13(2)24-25)12-21-19-15-7-5-6-8-17(15)22-18(23-19)9-10-20/h5-8H,4,9-12,20H2,1-3H3,(H,21,22,23)
• InChIKey: RHKDWCDRTAGUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.61609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47538805
• LogD (pH = 7.4): 0.6758027
• Log P: 2.6757944
• Molar Refractivity: 114.5211 cm^3
• Polarizability: 39.545197 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -2.57
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7