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

• ChemBase ID: 860211
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C20H23N5OS/c1-13-6-9-25(10-7-13)20(26)17-14(2)16-18(23-12-24-19(16)27-17)22-11-15-5-3-4-8-21-15/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: WMWCQGFXISWLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.491713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.025739
• LogD (pH = 7.4): 3.0299156
• Log P: 3.029969
• Molar Refractivity: 108.8435 cm^3
• Polarizability: 40.662724 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: 2.63
• LOG S: -5.39
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4