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

• ChemBase ID: 787197
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2)C
• InChI: InChI=1S/C21H24N4O2S/c1-12(2)25-20(26)18-13(3)17-19(23-11-24-21(17)28-18)22-10-15-9-8-14-6-4-5-7-16(14)27-15/h4-7,11-12,15H,8-10H2,1-3H3,(H,25,26)(H,22,23,24)/t15-/m1/s1
• InChIKey: VRQJTLITRAOHJI-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.743965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0408025
• LogD (pH = 7.4): 4.042273
• Log P: 4.042292
• Molar Refractivity: 112.6231 cm^3
• Polarizability: 42.16559 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: 4.41
• LOG S: -6.09
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4