N-[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase ID: 560380
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c12c(N3CCC(n4c(NC(=O)C5CC5)ccn4)CC3)ncnc2c(cs1)C
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C19H22N6OS/c1-12-10-27-17-16(12)20-11-21-18(17)24-8-5-14(6-9-24)25-15(4-7-22-25)23-19(26)13-2-3-13/h4,7,10-11,13-14H,2-3,5-6,8-9H2,1H3,(H,23,26)
• InChIKey: PKEGAJNLCPDJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• Synonyms: N-{1-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8667057
• LogD (pH = 7.4): 2.8720052
• Log P: 2.8720734
• Molar Refractivity: 117.4136 cm^3
• Polarizability: 40.25804 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.52
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4