5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 732204
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C
• InChI: InChI=1S/C21H25N5OS/c1-13-6-5-9-26(11-13)21(27)18-15(3)17-19(23-12-24-20(17)28-18)22-10-16-8-4-7-14(2)25-16/h4,7-8,12-13H,5-6,9-11H2,1-3H3,(H,22,23,24)
• InChIKey: GEBBPWJBFTVGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5-methyl-6-[(3-methyl-1-piperidinyl)carbonyl]-N-[(6-methyl-2-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.491056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2232335
• LogD (pH = 7.4): 3.2390876
• Log P: 3.2392929
• Molar Refractivity: 113.358 cm^3
• Polarizability: 42.426266 Å^3
• Polar Surface Area: 71.01 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: 3.12
• LOG S: -5.68
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4