N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 616378
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N5S/c1-8-5-11(19(4)18-8)6-15-13-12-9(2)10(3)20-14(12)17-7-16-13/h5,7H,6H2,1-4H3,(H,15,16,17)
• InChIKey: KERKDCJGBGYQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.914978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7143261
• LogD (pH = 7.4): 2.7233288
• Log P: 2.7234447
• Molar Refractivity: 94.6048 cm^3
• Polarizability: 30.476347 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.72
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3