7-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 728016
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C15H22N6O2S/c1-9-14(10(2)19-18-9)24(22,23)21-7-6-12-13(8-21)16-11(3)17-15(12)20(4)5/h6-8H2,1-5H3,(H,18,19)
• InChIKey: WHGAQSFYGNWWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.974726
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.92036414
• LogD (pH = 7.4): 1.1031834
• Log P: 1.1062855
• Molar Refractivity: 94.8687 cm^3
• Polarizability: 35.193077 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.95
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2