4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase ID: 340238
• Molecular Formular: C25H34N4OS
• Molecular Mass: 438.62866
• Monoisotopic Mass: 438.24533273
• SMILES: n1c(nccc1C1CN(C/C=C/c2ccc(cc2)OC)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H34N4OS/c1-30-23-10-8-21(9-11-23)6-4-16-29-17-5-7-22(20-29)24-12-13-26-25(27-24)31-19-18-28-14-2-3-15-28/h4,6,8-13,22H,2-3,5,7,14-20H2,1H3/b6-4+
• InChIKey: ZKFHCRQVMVPCFG-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• Synonyms: 4-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4993207
• LogD (pH = 7.4): 2.9592526
• Log P: 4.472116
• Molar Refractivity: 132.7487 cm^3
• Polarizability: 50.879314 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -4.78
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8