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

• ChemBase ID: 349115
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC[C@H]1CCc2c(O1)cccc2)N(Cc1ccco1)C
• InChI: InChI=1S/C24H24N4O3S/c1-15-20-22(25-12-17-10-9-16-6-3-4-8-19(16)31-17)26-14-27-23(20)32-21(15)24(29)28(2)13-18-7-5-11-30-18/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,25,26,27)/t17-/m1/s1
• InChIKey: QIBOTBIKKNBHKL-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.486658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2758365
• LogD (pH = 7.4): 4.2772865
• Log P: 4.2773046
• Molar Refractivity: 125.3559 cm^3
• Polarizability: 46.791775 Å^3
• Polar Surface Area: 80.49 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: 4.63
• LOG S: -5.81
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6