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

• ChemBase ID: 693007
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c12c(sc(c2C)C)ncnc1NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H20N6S/c1-4-22-15(18-8-20-22)13(11-5-6-11)21-14-12-9(2)10(3)23-16(12)19-7-17-14/h7-8,11,13H,4-6H2,1-3H3,(H,17,19,21)
• InChIKey: QREVJJSPJZMHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4005032
• LogD (pH = 7.4): 3.4079657
• Log P: 3.4080617
• Molar Refractivity: 105.0728 cm^3
• Polarizability: 34.48014 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.15
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5