5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 356883
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCCN1CCCCC1
• InChI: InChI=1S/C20H29N5O2S/c1-14-16-18(22-12-15-6-5-11-27-15)23-13-24-20(16)28-17(14)19(26)21-7-10-25-8-3-2-4-9-25/h13,15H,2-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: NBCCHHNQDHFVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-N-[2-(1-piperidinyl)ethyl]-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611975
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.28821138
• LogD (pH = 7.4): 1.9606576
• Log P: 2.3682349
• Molar Refractivity: 113.7385 cm^3
• Polarizability: 42.682854 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.34
• LOG S: -4.51
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7