1-(1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)piperidin-3-ol

• ChemBase ID: 697801
• Molecular Formular: C27H35N5O2S
• Molecular Mass: 493.6641
• Monoisotopic Mass: 493.25114639
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C27H35N5O2S/c1-19-23-25(28-13-5-9-20-7-3-2-4-8-20)29-18-30-26(23)35-24(19)27(34)31-15-11-21(12-16-31)32-14-6-10-22(33)17-32/h2-4,7-8,18,21-22,33H,5-6,9-17H2,1H3,(H,28,29,30)
• InChIKey: FLZNFFGZZJVVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)piperidin-3-ol
• Synonyms: 1'-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885939
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.31901297
• LogD (pH = 7.4): 1.8691369
• Log P: 3.564283
• Molar Refractivity: 143.1426 cm^3
• Polarizability: 53.950638 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -5.9
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7