N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 546652
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: n1c(N2CCC(NCc3cc4c(OCCCO4)cc3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H26N4O2S/c1-27-20-21-8-5-19(23-20)24-9-6-16(7-10-24)22-14-15-3-4-17-18(13-15)26-12-2-11-25-17/h3-5,8,13,16,22H,2,6-7,9-12,14H2,1H3
• InChIKey: DNRADYNDWXBMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48473197
• LogD (pH = 7.4): 0.9091871
• Log P: 3.0005636
• Molar Refractivity: 110.7611 cm^3
• Polarizability: 42.17935 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -3.75
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5