(3R,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase ID: 418801
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C19H22N4OS/c1-11-12(2)25-19-17(11)18(21-10-22-19)23-8-15(16(20)9-23)13-4-6-14(24-3)7-5-13/h4-7,10,15-16H,8-9,20H2,1-3H3/t15-,16+/m1/s1
• InChIKey: CBVWKLDIGVUPNS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(4-methoxyphenyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7564902
• LogD (pH = 7.4): 1.6061679
• Log P: 3.7616801
• Molar Refractivity: 102.3456 cm^3
• Polarizability: 38.90257 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3