4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 519741
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C20H22N4O2S/c1-3-21-19(25)17-12(2)16-18(23-11-24-20(16)27-17)22-10-14-9-8-13-6-4-5-7-15(13)26-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,25)(H,22,23,24)/t14-/m1/s1
• InChIKey: DEOZXQDNICXYFK-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.624225
• LogD (pH = 7.4): 3.625698
• Log P: 3.625717
• Molar Refractivity: 108.2043 cm^3
• Polarizability: 40.327274 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -5.87
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4