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

• ChemBase ID: 424956
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)Cc1nocc1
• InChI: InChI=1S/C21H23N5O2S/c1-12-17-19(22-9-15-8-13-3-4-14(15)7-13)23-11-24-20(17)29-18(12)21(27)26(2)10-16-5-6-28-25-16/h3-6,11,13-15H,7-10H2,1-2H3,(H,22,23,24)/t13-,14+,15-/m1/s1
• InChIKey: ZDTQFRAQSIPLDU-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.054348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.891368
• LogD (pH = 7.4): 2.8928874
• Log P: 2.892907
• Molar Refractivity: 115.3074 cm^3
• Polarizability: 42.1275 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.99
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6