4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 500967
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C19H24N4O2S/c1-11-15-17(21-9-14-8-12-3-4-13(14)7-12)22-10-23-19(15)26-16(11)18(24)20-5-6-25-2/h3-4,10,12-14H,5-9H2,1-2H3,(H,20,24)(H,21,22,23)/t12-,13+,14-/m1/s1
• InChIKey: JKFMAJIXQRDAQL-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.450203
• LogD (pH = 7.4): 2.451745
• Log P: 2.4517648
• Molar Refractivity: 105.9218 cm^3
• Polarizability: 39.07222 Å^3
• Polar Surface Area: 76.14 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: 3.26
• LOG S: -5.12
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6