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

• ChemBase ID: 735128
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C22H21N5OS/c1-15-18-20(24-12-17-10-6-7-11-23-17)25-14-26-21(18)29-19(15)22(28)27(2)13-16-8-4-3-5-9-16/h3-11,14H,12-13H2,1-2H3,(H,24,25,26)
• InChIKey: GAKHRKSYWMYNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.491653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6128275
• LogD (pH = 7.4): 3.6170034
• Log P: 3.6170568
• Molar Refractivity: 116.7655 cm^3
• Polarizability: 43.610294 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -5.37
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6