5-{[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 330577
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c12c(N3CCC(NCc4c(=O)[nH]c(=O)[nH]c4)CC3)ncnc2c(cs1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H20N6O2S/c1-10-8-26-14-13(10)20-9-21-15(14)23-4-2-12(3-5-23)18-6-11-7-19-17(25)22-16(11)24/h7-9,12,18H,2-6H2,1H3,(H2,19,22,24,25)
• InChIKey: SBRHXTDKUUIQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino}methyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7750225
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1007454
• LogD (pH = 7.4): -0.6374655
• Log P: 0.5650869
• Molar Refractivity: 99.4699 cm^3
• Polarizability: 38.298954 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.11
• LOG S: -3.72
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 4