4-(2,6-dimethylpyridin-3-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine

• ChemBase ID: 537766
• Molecular Formular: C15H18N8S
• Molecular Mass: 342.42202
• Monoisotopic Mass: 342.13751362
• SMILES: c1(n(nnn1)C)SCCNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N8S/c1-10-4-5-12(11(2)18-10)13-6-7-16-14(19-13)17-8-9-24-15-20-21-22-23(15)3/h4-7H,8-9H2,1-3H3,(H,16,17,19)
• InChIKey: SVCPIGKNTMVAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318398
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0227232
• LogD (pH = 7.4): 1.5019847
• Log P: 1.5134116
• Molar Refractivity: 108.6534 cm^3
• Polarizability: 36.440132 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -3.35
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6