methyl 3-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase ID: 318035
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
• InChI: InChI=1S/C25H26N4O3S/c1-17-14-27-25(33-16-21-10-3-4-11-26-21)28-22(17)20-9-6-12-29(15-20)23(30)18-7-5-8-19(13-18)24(31)32-2/h3-5,7-8,10-11,13-14,20H,6,9,12,15-16H2,1-2H3
• InChIKey: FPYLLGMFSWFPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)benzoate
• Synonyms: methyl 3-[(3-{5-methyl-2-[(2-pyridinylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9817448
• LogD (pH = 7.4): 4.0052395
• Log P: 4.005548
• Molar Refractivity: 129.6803 cm^3
• Polarizability: 49.244316 Å^3
• Polar Surface Area: 85.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.73
• LOG S: -7.05
• Polar Surface Area: 85.28 Å^2
• Rotatable Bonds: 6