6-(aminomethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 623740
• Molecular Formular: C11H16N6S
• Molecular Mass: 264.34994
• Monoisotopic Mass: 264.11571554
• SMILES: c1(c(snn1)CNc1ncnc(c1)CN)C(C)C
• Canonical SMILES: NCc1ncnc(c1)NCc1snnc1C(C)C
• InChI: InChI=1S/C11H16N6S/c1-7(2)11-9(18-17-16-11)5-13-10-3-8(4-12)14-6-15-10/h3,6-7H,4-5,12H2,1-2H3,(H,13,14,15)
• InChIKey: XQFDVCGNCQSDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.776115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5270284
• LogD (pH = 7.4): 0.09156968
• Log P: 1.1447539
• Molar Refractivity: 73.6684 cm^3
• Polarizability: 26.877443 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -0.85
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5