6-(propan-2-yl)-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidin-4-amine

• ChemBase ID: 615681
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: N1(C(=O)c2sccc2)CC(Nc2cc(ncn2)C(C)C)CCC1
• Canonical SMILES: CC(c1ncnc(c1)NC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C17H22N4OS/c1-12(2)14-9-16(19-11-18-14)20-13-5-3-7-21(10-13)17(22)15-6-4-8-23-15/h4,6,8-9,11-13H,3,5,7,10H2,1-2H3,(H,18,19,20)
• InChIKey: IUROZTMEGLNGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidin-4-amine
• Synonyms: 6-isopropyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.030157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5629022
• LogD (pH = 7.4): 2.9614618
• Log P: 2.9700227
• Molar Refractivity: 94.0844 cm^3
• Polarizability: 34.71079 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.93
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4