N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 639243
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: c12c(N3CCC(NCc4n[nH]c(c4)COC)CC3)ncnc1sc(c2)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H24N6OS/c1-12-7-16-17(20-11-21-18(16)26-12)24-5-3-13(4-6-24)19-9-14-8-15(10-25-2)23-22-14/h7-8,11,13,19H,3-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: CPWZOXMCXWMKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.52809435
• LogD (pH = 7.4): 1.1895003
• Log P: 2.1912496
• Molar Refractivity: 105.1922 cm^3
• Polarizability: 39.578682 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -2.05
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6