5,7-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 347172
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1c(nns1)C(C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1snnc1C(C)C
• InChI: InChI=1S/C15H18N6S/c1-8(2)13-11(22-21-20-13)6-16-14-12-9(3)5-10(4)19-15(12)18-7-17-14/h5,7-8H,6H2,1-4H3,(H,16,17,18,19)
• InChIKey: CVTKCFQRTZFUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.6444
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.054744
• LogD (pH = 7.4): 3.064834
• Log P: 3.0649643
• Molar Refractivity: 90.844 cm^3
• Polarizability: 32.96328 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -3.65
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4