4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 716300
• Molecular Formular: C21H29N5OS
• Molecular Mass: 399.55286
• Monoisotopic Mass: 399.20928157
• SMILES: c1(c2sccc2ncn1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C21H29N5OS/c27-21(25-8-1-2-9-25)16-4-3-10-26(14-16)17-5-11-24(12-6-17)20-19-18(7-13-28-19)22-15-23-20/h7,13,15-17H,1-6,8-12,14H2
• InChIKey: QRQCCRNEQKDBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1'-thieno[3,2-d]pyrimidin-4-yl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0960083
• LogD (pH = 7.4): 0.12597874
• Log P: 2.3161433
• Molar Refractivity: 113.2681 cm^3
• Polarizability: 44.022694 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -4.88
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3