5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 785697
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c12c([nH]nc2CCN(c2c3c(sc(c3C)C)ncn2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H18N6OS/c1-8-9(2)24-16-12(8)14(18-7-19-16)22-5-4-11-10(6-22)13(21-20-11)15(23)17-3/h7H,4-6H2,1-3H3,(H,17,23)(H,20,21)
• InChIKey: UTCJAQNXWMVOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2411642
• LogD (pH = 7.4): 2.2432914
• Log P: 2.2476923
• Molar Refractivity: 95.739 cm^3
• Polarizability: 34.55107 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -4.12
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 2