methyl 2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]acetate

• ChemBase ID: 374096
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2
• InChI: InChI=1S/C15H21N5O3S/c1-9-11-13(16-5-6-20(2)3)18-8-19-15(11)24-12(9)14(22)17-7-10(21)23-4/h8H,5-7H2,1-4H3,(H,17,22)(H,16,18,19)
• InChIKey: LQSLHNQWHDJQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]acetate
• Synonyms: methyl N-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547874
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3110147
• LogD (pH = 7.4): -0.6077596
• Log P: 0.72315705
• Molar Refractivity: 94.1955 cm^3
• Polarizability: 35.060474 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -3.11
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6