1,5-dimethyl (2R)-2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]pentanedioate

• ChemBase ID: 485347
• Molecular Formular: C19H27N5O5S
• Molecular Mass: 437.51318
• Monoisotopic Mass: 437.17328999
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N[C@@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)CCC(=O)OC
• InChI: InChI=1S/C19H27N5O5S/c1-11-14-16(20-8-9-24(2)3)21-10-22-18(14)30-15(11)17(26)23-12(19(27)29-5)6-7-13(25)28-4/h10,12H,6-9H2,1-5H3,(H,23,26)(H,20,21,22)/t12-/m1/s1
• InChIKey: RSTLPOWZPRBQNK-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2R)-2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2R)-2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]pentanedioate
• Synonyms: dimethyl N-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-D-glutamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657416
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9494997
• LogD (pH = 7.4): -0.24624419
• Log P: 1.0846646
• Molar Refractivity: 114.2489 cm^3
• Polarizability: 43.236526 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.5
• LOG S: -4.19
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 9