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

• ChemBase ID: 346883
• Molecular Formular: C17H24N6S
• Molecular Mass: 344.47766
• Monoisotopic Mass: 344.1783158
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1cn(nc1)CCC)CCN
• Canonical SMILES: CCCn1ncc(c1)CNc1nc(CCN)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H24N6S/c1-4-7-23-10-13(9-20-23)8-19-16-15-11(2)12(3)24-17(15)22-14(21-16)5-6-18/h9-10H,4-8,18H2,1-3H3,(H,19,21,22)
• InChIKey: JKRGPXONZZPGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.862446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18344764
• LogD (pH = 7.4): 1.3362978
• Log P: 3.31697
• Molar Refractivity: 112.0919 cm^3
• Polarizability: 37.52347 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -2.9