1-(2-aminoethyl)-N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 841037
• Molecular Formular: C15H19N7O2S
• Molecular Mass: 361.42206
• Monoisotopic Mass: 361.13209388
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1nnn(c1)CCN)c(c(s2)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H19N7O2S/c1-8-9(2)25-15-12(8)14(24)18-11(19-15)3-5-17-13(23)10-7-22(6-4-16)21-20-10/h7H,3-6,16H2,1-2H3,(H,17,23)(H,18,19,24)
• InChIKey: BMTNJEKKTIXUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.274287
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4942603
• LogD (pH = 7.4): -1.6143223
• Log P: -0.081557035
• Molar Refractivity: 106.7647 cm^3
• Polarizability: 34.51021 Å^3
• Polar Surface Area: 127.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.92
• LOG S: -2.36
• Polar Surface Area: 131.58 Å^2
• Rotatable Bonds: 6