methyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate

• ChemBase ID: 494651
• Molecular Formular: C20H27N5O3S
• Molecular Mass: 417.52508
• Monoisotopic Mass: 417.18346075
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O3S/c1-13-15-17(24-10-8-23(2)9-11-24)21-12-22-18(15)29-16(13)19(26)25-7-5-4-6-14(25)20(27)28-3/h12,14H,4-11H2,1-3H3
• InChIKey: VEWHAUMWYDIWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
• Synonyms: methyl 1-{[5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.48123255
• LogD (pH = 7.4): 2.1190362
• Log P: 2.4728963
• Molar Refractivity: 113.2453 cm^3
• Polarizability: 42.787674 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.5
• LOG S: -2.76
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3