N-cyclopentyl-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 683544
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NC1CCCC1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC1CCCC1
• InChI: InChI=1S/C20H29N5O2S/c1-14-16-18(23-15-5-3-4-6-15)21-13-22-19(16)28-17(14)20(26)25-9-7-24(8-10-25)11-12-27-2/h13,15H,3-12H2,1-2H3,(H,21,22,23)
• InChIKey: VZAWZZWSYSNGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-cyclopentyl-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-cyclopentyl-6-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.406515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6930507
• LogD (pH = 7.4): 2.433497
• Log P: 2.4591572
• Molar Refractivity: 113.7262 cm^3
• Polarizability: 42.682888 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -3.46
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5