4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde

• ChemBase ID: 421577
• Molecular Formular: C22H25N5O4S
• Molecular Mass: 455.53
• Monoisotopic Mass: 455.16272531
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C22H25N5O4S/c1-14-17-20(23-11-15-5-4-6-16(30-2)18(15)31-3)24-12-25-21(17)32-19(14)22(29)27-9-7-26(13-28)8-10-27/h4-6,12-13H,7-11H2,1-3H3,(H,23,24,25)
• InChIKey: RXYAUXNHHJRZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• Synonyms: 4-({4-[(2,3-dimethoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.353289
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7373437
• LogD (pH = 7.4): 1.7387391
• Log P: 1.738757
• Molar Refractivity: 123.5892 cm^3
• Polarizability: 46.02482 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -3.54
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 4