2-(butylsulfanyl)-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 373374
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: n1c(N2CCC(C(=O)N3CCOCC3)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2S/c1-2-3-12-26-18-20-15(19)13-16(21-18)22-6-4-14(5-7-22)17(24)23-8-10-25-11-9-23/h13-14H,2-12H2,1H3,(H2,19,20,21)
• InChIKey: VUKCODNTVLOVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.83264625
• LogD (pH = 7.4): 2.1736193
• Log P: 2.5399122
• Molar Refractivity: 108.178 cm^3
• Polarizability: 40.13605 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.51
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6