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

• ChemBase ID: 695265
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: n1(nc(cc1C)C)C(CNc1nc(nc2c1cccc2)CCN)C
• Canonical SMILES: NCCc1nc(NCC(n2nc(cc2C)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C18H24N6/c1-12-10-13(2)24(23-12)14(3)11-20-18-15-6-4-5-7-16(15)21-17(22-18)8-9-19/h4-7,10,14H,8-9,11,19H2,1-3H3,(H,20,21,22)
• InChIKey: DHTKTGCEAFDDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.28274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84062034
• LogD (pH = 7.4): 0.31203562
• Log P: 2.3121824
• Molar Refractivity: 109.1437 cm^3
• Polarizability: 37.703804 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -2.44
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6