2-(2-aminoethyl)-N,5,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 841314
• Molecular Formular: C18H26N6S
• Molecular Mass: 358.50424
• Monoisotopic Mass: 358.19396586
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(CCN)nc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C18H26N6S/c1-5-6-13-9-14(23-22-13)10-24(4)17-16-11(2)12(3)25-18(16)21-15(20-17)7-8-19/h9H,5-8,10,19H2,1-4H3,(H,22,23)
• InChIKey: REFCVKMGKRCBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1801066
• LogD (pH = 7.4): 2.3333652
• Log P: 4.3132653
• Molar Refractivity: 105.5906 cm^3
• Polarizability: 39.36622 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.47
• LOG S: -3.77
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7