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

• ChemBase ID: 630020
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCc1cccc(n1)C)ncn2)NC1CC1
• InChI: InChI=1S/C18H19N5OS/c1-10-4-3-5-13(22-10)8-19-16-14-11(2)15(17(24)23-12-6-7-12)25-18(14)21-9-20-16/h3-5,9,12H,6-8H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: CJHAIZHHSBMGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.249759
• LogD (pH = 7.4): 2.2656367
• Log P: 2.2658424
• Molar Refractivity: 99.0589 cm^3
• Polarizability: 36.911186 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -5.16
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5