2-(2-aminoethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}quinazolin-4-amine

• ChemBase ID: 702022
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c1(c(snn1)CNc1nc(nc2c1cccc2)CCN)C(C)C
• Canonical SMILES: NCCc1nc(NCc2snnc2C(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C16H20N6S/c1-10(2)15-13(23-22-21-15)9-18-16-11-5-3-4-6-12(11)19-14(20-16)7-8-17/h3-6,10H,7-9,17H2,1-2H3,(H,18,19,20)
• InChIKey: KFJTWNSSEWRBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.985678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13597839
• LogD (pH = 7.4): 1.0130677
• Log P: 3.0129938
• Molar Refractivity: 94.4789 cm^3
• Polarizability: 36.11491 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -2.02
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6