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

• ChemBase ID: 485155
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C22H21N5OS/c1-14-6-5-7-16(10-14)11-25-21(28)19-15(2)18-20(26-13-27-22(18)29-19)24-12-17-8-3-4-9-23-17/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H,24,26,27)
• InChIKey: NNWIUJZZDWABKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.902554
• LogD (pH = 7.4): 3.9067485
• Log P: 3.9068022
• Molar Refractivity: 116.91 cm^3
• Polarizability: 43.533115 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -6.43
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6