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

• ChemBase ID: 386080
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C20H26N4O2S/c1-12-16-18(22-10-15-9-13-4-5-14(15)8-13)23-11-24-20(16)27-17(12)19(25)21-6-3-7-26-2/h4-5,11,13-15H,3,6-10H2,1-2H3,(H,21,25)(H,22,23,24)/t13-,14+,15-/m1/s1
• InChIKey: BTMGMJZTZNOKEK-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5101614
• LogD (pH = 7.4): 2.511705
• Log P: 2.5117247
• Molar Refractivity: 110.7872 cm^3
• Polarizability: 40.909138 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -5.33
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7