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

• ChemBase ID: 717753
• Molecular Formular: C24H29N5O4S
• Molecular Mass: 483.58316
• Monoisotopic Mass: 483.19402543
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C24H29N5O4S/c1-16-20-22(25-8-7-17-5-6-18(32-2)19(13-17)33-3)26-14-27-23(20)34-21(16)24(31)29-10-4-9-28(15-30)11-12-29/h5-6,13-15H,4,7-12H2,1-3H3,(H,25,26,27)
• InChIKey: MDYAUFZSMHHOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011183
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.085839
• LogD (pH = 7.4): 2.0873585
• Log P: 2.087378
• Molar Refractivity: 133.2096 cm^3
• Polarizability: 49.61928 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -3.88
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5