N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 609354
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(c2CN(c3c4c(nc(n3)C)ccs4)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)c(n[nH]3)C(=O)N(C)C)c2c(n1)ccs2
• InChI: InChI=1S/C16H18N6OS/c1-9-17-12-5-7-24-14(12)15(18-9)22-6-4-11-10(8-22)13(20-19-11)16(23)21(2)3/h5,7H,4,6,8H2,1-3H3,(H,19,20)
• InChIKey: FSEZOQFVCIZMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.930887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9390914
• LogD (pH = 7.4): 2.002988
• Log P: 2.005127
• Molar Refractivity: 95.1542 cm^3
• Polarizability: 35.276176 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -3.37
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2