N-(furan-2-ylmethyl)-5-methyl-6-[4-(propan-2-yl)piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 498100
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C20H25N5O2S/c1-13(2)24-6-8-25(9-7-24)20(26)17-14(3)16-18(22-12-23-19(16)28-17)21-11-15-5-4-10-27-15/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: VLPCYYZTNWZORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-methyl-6-[4-(propan-2-yl)piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-6-(4-isopropylpiperazine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2-furylmethyl)-6-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.227901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.453114
• LogD (pH = 7.4): 2.6248062
• Log P: 2.7095335
• Molar Refractivity: 112.4404 cm^3
• Polarizability: 41.810074 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -3.73
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4