5-methyl-N-(2-phenylpropyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 443628
• Molecular Formular: C23H23N5OS
• Molecular Mass: 417.52662
• Monoisotopic Mass: 417.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C23H23N5OS/c1-15(17-8-4-3-5-9-17)12-26-22(29)20-16(2)19-21(27-14-28-23(19)30-20)25-13-18-10-6-7-11-24-18/h3-11,14-15H,12-13H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: JMSGCNJMFRSPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(2-phenylpropyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-N-(2-phenylpropyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-N-(2-phenylpropyl)-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0427637
• LogD (pH = 7.4): 4.0469613
• Log P: 4.0470147
• Molar Refractivity: 121.0954 cm^3
• Polarizability: 45.453323 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.72
• LOG S: -6.51
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7