2-{4-[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 334767
• Molecular Formular: C18H28N4S2
• Molecular Mass: 364.57172
• Monoisotopic Mass: 364.17553892
• SMILES: N1(CC(C2CCN(c3ncccn3)CC2)CC1)C1CSCCSC1
• Canonical SMILES: C1CSCC(CS1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H28N4S2/c1-5-19-18(20-6-1)21-7-2-15(3-8-21)16-4-9-22(12-16)17-13-23-10-11-24-14-17/h1,5-6,15-17H,2-4,7-14H2
• InChIKey: AGRXMPQGBUNOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{4-[1-(1,4-dithiepan-6-yl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9415472
• LogD (pH = 7.4): -0.18889575
• Log P: 2.5356367
• Molar Refractivity: 107.1434 cm^3
• Polarizability: 40.925232 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.47
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3