5-methyl-N-(2-methylpropyl)-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 822988
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C
• InChI: InChI=1S/C19H23N5OS/c1-12(2)10-22-18(25)16-13(3)15-17(23-11-24-19(15)26-16)21-9-7-14-6-4-5-8-20-14/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: PDAQNKHLYPCUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9011207
• LogD (pH = 7.4): 3.1459048
• Log P: 3.1502237
• Molar Refractivity: 105.6998 cm^3
• Polarizability: 39.474995 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: 3.33
• LOG S: -5.67
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6