4-(pyridin-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 341679
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: c1(nc(c2cnccc2)ccn1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H25N5S/c1-2-15(14-20-8-1)18-3-9-21-19(23-18)22-16-4-10-24(11-5-16)17-6-12-25-13-7-17/h1-3,8-9,14,16-17H,4-7,10-13H2,(H,21,22,23)
• InChIKey: QWZDREYKCAFWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 4-(3-pyridinyl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4626056
• LogD (pH = 7.4): -0.026831625
• Log P: 1.8961692
• Molar Refractivity: 105.3736 cm^3
• Polarizability: 41.302788 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.23
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4