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

• ChemBase ID: 377977
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2n[nH]cc2)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)NCc1n[nH]cc1
• InChI: InChI=1S/C17H22N6S/c1-11-12(2)24-17-15(11)16(19-10-20-17)23-7-4-13(5-8-23)18-9-14-3-6-21-22-14/h3,6,10,13,18H,4-5,7-9H2,1-2H3,(H,21,22)
• InChIKey: FWELZPUQQNTAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15292393
• LogD (pH = 7.4): 1.855023
• Log P: 2.908893
• Molar Refractivity: 98.7888 cm^3
• Polarizability: 36.957 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -2.45
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4