1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 623978
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nc3c(s2)c(nn3C)C)nc2c1CCCC2
• InChI: InChI=1S/C16H20N6S/c1-9-11-6-4-5-7-12(11)19-13(18-9)8-17-16-20-15-14(23-16)10(2)21-22(15)3/h4-8H2,1-3H3,(H,17,20)
• InChIKey: IQXDTAKPJHUCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6806622
• LogD (pH = 7.4): 2.681164
• Log P: 2.6811726
• Molar Refractivity: 102.9303 cm^3
• Polarizability: 34.328888 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.32
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3