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

• ChemBase ID: 742224
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)C)C
• InChI: InChI=1S/C20H26N4OS/c1-11(2)24(4)20(25)17-12(3)16-18(22-10-23-19(16)26-17)21-9-15-8-13-5-6-14(15)7-13/h5-6,10-11,13-15H,7-9H2,1-4H3,(H,21,22,23)/t13-,14+,15-/m1/s1
• InChIKey: LAQQMBFNCZCHKL-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-(propan-2-yl)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-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.054537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4942586
• LogD (pH = 7.4): 3.49578
• Log P: 3.4957993
• Molar Refractivity: 108.9424 cm^3
• Polarizability: 40.203316 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -5.4
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4