N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 632569
• Molecular Formular: C18H31N5OS
• Molecular Mass: 365.53664
• Monoisotopic Mass: 365.22493164
• SMILES: n1c(N2CCC(NCC3CN(CC3)CCOC)CC2)ccnc1SC
• Canonical SMILES: COCCN1CCC(C1)CNC1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C18H31N5OS/c1-24-12-11-22-8-4-15(14-22)13-20-16-5-9-23(10-6-16)17-3-7-19-18(21-17)25-2/h3,7,15-16,20H,4-6,8-14H2,1-2H3
• InChIKey: ITYUBJQHZZWTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.141415
• LogD (pH = 7.4): -1.8246806
• Log P: 1.7404176
• Molar Refractivity: 106.9385 cm^3
• Polarizability: 40.81968 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.03
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 8