N-butyl-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 853536
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)C
• InChI: InChI=1S/C20H25N5OS/c1-5-6-10-25(4)20(26)17-14(3)16-18(22-12-23-19(16)27-17)21-11-15-9-7-8-13(2)24-15/h7-9,12H,5-6,10-11H2,1-4H3,(H,21,22,23)
• InChIKey: HISBCKNVYPJYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-butyl-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-butyl-N,5-dimethyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.491276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.33179
• LogD (pH = 7.4): 3.3476474
• Log P: 3.347853
• Molar Refractivity: 110.618 cm^3
• Polarizability: 41.312 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.69
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5