10-methoxy-5-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 768209
• Molecular Formular: C24H29N5O3S
• Molecular Mass: 467.58376
• Monoisotopic Mass: 467.19911081
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C24H29N5O3S/c1-16-19-22(28-11-9-27(2)10-12-28)25-15-26-23(19)33-21(16)24(30)29-8-5-13-32-20-17(14-29)6-4-7-18(20)31-3/h4,6-7,15H,5,8-14H2,1-3H3
• InChIKey: OYFCYTGUKJJQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-{[5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0924152
• LogD (pH = 7.4): 2.730297
• Log P: 3.084262
• Molar Refractivity: 130.9397 cm^3
• Polarizability: 49.250355 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.5
• LOG S: -3.31
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2