4-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase ID: 359716
• Molecular Formular: C24H33ClN4O2S
• Molecular Mass: 477.06242
• Monoisotopic Mass: 476.201275
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2ccnc(n2)SCCN2CCCC2)c(cc1OC)Cl
• InChI: InChI=1S/C24H33ClN4O2S/c1-30-22-14-19(20(25)15-23(22)31-2)17-29-11-5-6-18(16-29)21-7-8-26-24(27-21)32-13-12-28-9-3-4-10-28/h7-8,14-15,18H,3-6,9-13,16-17H2,1-2H3
• InChIKey: JCFNZRFRUDXPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 4-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• Synonyms: 4-[1-(2-chloro-4,5-dimethoxybenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 4.54
• LOG S: -4.2
• Polar Surface Area: 50.72 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.24537387
• LogD (pH = 7.4): 3.0262523
• Log P: 4.3085737
• Molar Refractivity: 133.6981 cm^3
• Polarizability: 51.72545 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9